CID 4115141 - PubChem Public Chemical Database


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Compound Summary (CID 4115141)

Table of Contents

Compound Information

Substance Information

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	452.36682 [g/mol]
Molecular Formula	C₂₂H₁₈BrN₃OS
XLogP3-AA	5.7
H-Bond Donor	1
H-Bond Acceptor	3
Rotatable Bond Count	4
Tautomer Count	3
Exact Mass	451.035396
MonoIsotopic Mass	451.035396
Topological Polar Surface Area	46.4
Heavy Atom Count	28
Formal Charge	0
Complexity	638
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	1
Covalently-Bonded Unit Count	1

PubChem Compound Data

Descriptors Computed from Structure:

IUPAC Name: 2-(anilino)-5-[[1-(4-bromophenyl)-2,
5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one
Canonical SMILES: CC1=CC(=C(N1C2=CC=C(C=C2)Br)C)C=C3C(=O)N=C(S3)NC4=CC=CC=C4
InChI: InChI=1S/C22H18BrN3OS/c1-14-12-16(15(2)26(14)19-10-8-17(23)9-11-19)13-
20-21(27)25-22(28-20)24-18-6-4-3-5-7-18/h3-13H,1-2H3,(H,24,25,27)

InChIKey: IXBYZXKMRNZDHH-UHFFFAOYSA-N

PubChem Compound Data

Compound Information:

CID 4115141

Create Date: 2005-09-13

Related Compounds:

Same, Connectivity: 2 Links

Similar Compounds: 57 Links

Similar Conformers: 246 Links View Conformers

PubChem Substance Data

Substance Information:

Substances: 2 Links

Category: [for same structure substances]

Substance Vendors: 1 Link
ChemSpider ( 1 )

SID 35372513 - External ID: 3328673

Theoretical Properties: 1 Link
ChemDB ( 1 )

SID 6042378 - External ID: 6512034


	2D		3D

Compound ID	4115141
Molecular Weight	452.36682 [g/mol]
Molecular Formula	C₂₂H₁₈BrN₃OS
XLogP3-AA	5.7
H-Bond Donor	1
H-Bond Acceptor	3

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Chemical Structure Search


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