2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid

C25H26ClN3O3S — CID 23855671

About 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid

2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 23855671) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid
• PubChem CID: 23855671
• Molecular Formula: C25H26ClN3O3S
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.14
• IUPAC Name: 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid
• SMILES: C=CCN(Cc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1)c1nc(-c2ccccc2Cl)cs1
• InChI: InChI=1S/C25H26ClN3O3S/c1-4-13-29(25-27-21(15-33-25)19-7-5-6-8-20(19)26)14-17-9-11-18(12-10-17)23(30)28-22(16(2)3)24(31)32/h4-12,15-16,22H,1,13-14H2,2-3H3,(H,28,30)(H,31,32)
• InChIKey: GPZBWFMJGKCRLX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid (CID 23855671) is 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid is C=CCN(Cc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1)c1nc(-c2ccccc2Cl)cs1.

What is the InChIKey of 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid?

The InChIKey is GPZBWFMJGKCRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-4-13-29(25-27-21(15-33-25)19-7-5-6-8-20(19)26)14-17-9-11-18(12-10-17)23(30)28-22(16(2)3)24(31)32/h4-12,15-16,22H,1,13-14H2,2-3H3,(H,28,30)(H,31,32).

What are the key properties of 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid?

2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 484.02 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23855671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).