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

C29H27Cl2N3O3S — CID 20775938

IUPAC3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2nc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)Cc3ccccc3Cl)sc2C)cc1Cl
InChIInChI=1S/C29H27Cl2N3O3S/c1-18-7-10-22(15-25(18)31)27-19(2)38-29(33-27)34(17-23-5-3-4-6-24(23)30)16-20-8-11-21(12-9-20)28(37)32-14-13-26(35)36/h3-12,15H,13-14,16-17H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyZRJMOXVEKKDRPJ-UHFFFAOYSA-N
MW568.53 g/mol
LogP7.15
Rot. Bonds10

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

3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775938) has the molecular formula C29H27Cl2N3O3S and a molecular weight of 568.53 g/mol. Its IUPAC name is 3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID20775938
Molecular FormulaC29H27Cl2N3O3S
Molecular Weight568.53 g/mol
Exact Mass567.12
IUPAC Name3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2nc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)Cc3ccccc3Cl)sc2C)cc1Cl
InChIInChI=1S/C29H27Cl2N3O3S/c1-18-7-10-22(15-25(18)31)27-19(2)38-29(33-27)34(17-23-5-3-4-6-24(23)30)16-20-8-11-21(12-9-20)28(37)32-14-13-26(35)36/h3-12,15H,13-14,16-17H2,1-2H3,(H,32,37)(H,35,36)
InChIKeyZRJMOXVEKKDRPJ-UHFFFAOYSA-N
XLogP7.15
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 24884814
3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496468
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[[4-[[(3,4-dichlorophenyl)methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775846
3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849157
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
CID 156849565
3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775849
2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid
CID 23990867
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2809893
3-[[4-[[(2,4-difluorophenyl)methyl-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 67489195
2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23823594

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid (CID 20775938) is 3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid is Cc1ccc(-c2nc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)Cc3ccccc3Cl)sc2C)cc1Cl.
What is the InChIKey of 3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is ZRJMOXVEKKDRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O3S/c1-18-7-10-22(15-25(18)31)27-19(2)38-29(33-27)34(17-23-5-3-4-6-24(23)30)16-20-8-11-21(12-9-20)28(37)32-14-13-26(35)36/h3-12,15H,13-14,16-17H2,1-2H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 568.53 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).