3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid

C30H28ClN3O3S — CID 22496468

IUPAC3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid
SMILESC=Cc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1
InChIInChI=1S/C30H28ClN3O3S/c1-4-21-8-13-25(14-9-21)34(18-22-6-11-23(12-7-22)29(37)32-16-15-27(35)36)30-33-28(20(3)38-30)24-10-5-19(2)26(31)17-24/h4-14,17H,1,15-16,18H2,2-3H3,(H,32,37)(H,35,36)
InChIKeyOEOVAWKFAYRBQK-UHFFFAOYSA-N
MW546.09 g/mol
LogP7.27
Rot. Bonds10

About 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 22496468) has the molecular formula C30H28ClN3O3S and a molecular weight of 546.09 g/mol. Its IUPAC name is 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid
PubChem CID22496468
Molecular FormulaC30H28ClN3O3S
Molecular Weight546.09 g/mol
Exact Mass545.15
IUPAC Name3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid
SMILESC=Cc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1
InChIInChI=1S/C30H28ClN3O3S/c1-4-21-8-13-25(14-9-21)34(18-22-6-11-23(12-7-22)29(37)32-16-15-27(35)36)30-33-28(20(3)38-30)24-10-5-19(2)26(31)17-24/h4-14,17H,1,15-16,18H2,2-3H3,(H,32,37)(H,35,36)
InChIKeyOEOVAWKFAYRBQK-UHFFFAOYSA-N
XLogP7.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.09
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid (CID 22496468) is 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid is C=Cc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1.
What is the InChIKey of 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is OEOVAWKFAYRBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O3S/c1-4-21-8-13-25(14-9-21)34(18-22-6-11-23(12-7-22)29(37)32-16-15-27(35)36)30-33-28(20(3)38-30)24-10-5-19(2)26(31)17-24/h4-14,17H,1,15-16,18H2,2-3H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 546.09 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).