3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid

C22H23ClN2O2S2 — CID 156849157

About 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid

3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849157) has the molecular formula C22H23ClN2O2S2 and a molecular weight of 447.03 g/mol. Its IUPAC name is 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 156849157
• Molecular Formula: C22H23ClN2O2S2
• Molecular Weight: 447.03 g/mol
• Exact Mass: 446.09
• IUPAC Name: 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: CSCc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C22H23ClN2O2S2/c1-15-8-9-17(12-18(15)23)21-19(14-28-2)29-22(24-21)25(11-10-20(26)27)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,26,27)
• InChIKey: LZOIWFGGMFWHCZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.03
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The IUPAC name of 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849157) is 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid is CSCc1sc(N(CCC(=O)O)Cc2ccccc2)nc1-c1ccc(C)c(Cl)c1.

What is the InChIKey of 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The InChIKey is LZOIWFGGMFWHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S2/c1-15-8-9-17(12-18(15)23)21-19(14-28-2)29-22(24-21)25(11-10-20(26)27)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,26,27).

What are the key properties of 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 447.03 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).