3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid

C29H28ClFN2O2S — CID 156849613

IUPAC3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C29H28ClFN2O2S/c1-19(2)16-26-28(22-10-13-24(25(30)17-22)21-8-11-23(31)12-9-21)32-29(36-26)33(15-14-27(34)35)18-20-6-4-3-5-7-20/h3-13,17,19H,14-16,18H2,1-2H3,(H,34,35)
InChIKeySQSVCXGLWZXYMH-UHFFFAOYSA-N
MW523.07 g/mol
LogP7.95
Rot. Bonds10

About 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid

3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849613) has the molecular formula C29H28ClFN2O2S and a molecular weight of 523.07 g/mol. Its IUPAC name is 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156849613
Molecular FormulaC29H28ClFN2O2S
Molecular Weight523.07 g/mol
Exact Mass522.15
IUPAC Name3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C29H28ClFN2O2S/c1-19(2)16-26-28(22-10-13-24(25(30)17-22)21-8-11-23(31)12-9-21)32-29(36-26)33(15-14-27(34)35)18-20-6-4-3-5-7-20/h3-13,17,19H,14-16,18H2,1-2H3,(H,34,35)
InChIKeySQSVCXGLWZXYMH-UHFFFAOYSA-N
XLogP7.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.07
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849613) is 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(-c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is SQSVCXGLWZXYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O2S/c1-19(2)16-26-28(22-10-13-24(25(30)17-22)21-8-11-23(31)12-9-21)32-29(36-26)33(15-14-27(34)35)18-20-6-4-3-5-7-20/h3-13,17,19H,14-16,18H2,1-2H3,(H,34,35).
What are the key properties of 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 523.07 g/mol, XLogP of 7.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[4-[3-chloro-4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).