2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid

C₂₄H₂₆Cl₂N₂O₂S₂ — CID 156849041

About 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid (PubChem CID 156849041) has the molecular formula C₂₄H₂₆Cl₂N₂O₂S₂ and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
• PubChem CID: 156849041
• Molecular Formula: C₂₄H₂₆Cl₂N₂O₂S₂
• Molecular Weight: 509.52 g/mol
• Exact Mass: 508.08
• IUPAC Name: 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
• SMILES: CSc1cccc(CC(CNc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)C(=O)O)c1
• InChI: InChI=1S/C24H26Cl2N2O2S2/c1-14(2)9-21-22(16-7-8-19(25)20(26)12-16)28-24(32-21)27-13-17(23(29)30)10-15-5-4-6-18(11-15)31-3/h4-8,11-12,14,17H,9-10,13H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: QJROFTZFWVEQEK-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid?

The IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid (CID 156849041) is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid.

What is the SMILES notation for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid?

The canonical SMILES for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid is CSc1cccc(CC(CNc2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)C(=O)O)c1.

What is the InChIKey of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid?

The InChIKey is QJROFTZFWVEQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O2S2/c1-14(2)9-21-22(16-7-8-19(25)20(26)12-16)28-24(32-21)27-13-17(23(29)30)10-15-5-4-6-18(11-15)31-3/h4-8,11-12,14,17H,9-10,13H2,1-3H3,(H,27,28)(H,29,30).

What are the key properties of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid?

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid has a molecular weight of 509.52 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 156849041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156849041 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.