2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid

C25H18BrN3O5S2 — CID 74062759

About 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid

2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 74062759) has the molecular formula C25H18BrN3O5S2 and a molecular weight of 584.47 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
• PubChem CID: 74062759
• Molecular Formula: C25H18BrN3O5S2
• Molecular Weight: 584.47 g/mol
• Exact Mass: 582.99
• IUPAC Name: 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
• SMILES: O=C(O)C(=Cc1cnc(-c2cccs2)s1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
• InChI: InChI=1S/C25H18BrN3O5S2/c26-19-10-15(22(31)27-12-14-3-1-4-16(30)9-14)6-7-18(19)23(32)29-20(25(33)34)11-17-13-28-24(36-17)21-5-2-8-35-21/h1-11,13,30H,12H2,(H,27,31)(H,29,32)(H,33,34)
• InChIKey: CLDMFCLRNVTVNK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 128.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?

The IUPAC name of 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 74062759) is 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid.

What is the SMILES notation for 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?

The canonical SMILES for 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid is O=C(O)C(=Cc1cnc(-c2cccs2)s1)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br.

What is the InChIKey of 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?

The InChIKey is CLDMFCLRNVTVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O5S2/c26-19-10-15(22(31)27-12-14-3-1-4-16(30)9-14)6-7-18(19)23(32)29-20(25(33)34)11-17-13-28-24(36-17)21-5-2-8-35-21/h1-11,13,30H,12H2,(H,27,31)(H,29,32)(H,33,34).

What are the key properties of 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?

2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 584.47 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 74062759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).