N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C37H27BrN4O4S2 — CID 125117440

About N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 125117440) has the molecular formula C37H27BrN4O4S2 and a molecular weight of 735.69 g/mol. Its IUPAC name is N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 125117440
• Molecular Formula: C37H27BrN4O4S2
• Molecular Weight: 735.69 g/mol
• Exact Mass: 734.07
• IUPAC Name: N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(S[C@@H](C(=O)Nc2nccs2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H27BrN4O4S2/c38-27-13-11-24(12-14-27)32-20-17-29(46-32)23-31(41-34(43)26-9-5-2-6-10-26)35(44)40-28-15-18-30(19-16-28)48-33(25-7-3-1-4-8-25)36(45)42-37-39-21-22-47-37/h1-23,33H,(H,40,44)(H,41,43)(H,39,42,45)/b31-23-/t33-/m1/s1
• InChIKey: BPRDKWFVXXMNCL-PUYYNWJBSA-N
• XLogP: 9.05
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.69
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
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 N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 125117440) is N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(S[C@@H](C(=O)Nc2nccs2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is BPRDKWFVXXMNCL-PUYYNWJBSA-N. The full InChI is InChI=1S/C37H27BrN4O4S2/c38-27-13-11-24(12-14-27)32-20-17-29(46-32)23-31(41-34(43)26-9-5-2-6-10-26)35(44)40-28-15-18-30(19-16-28)48-33(25-7-3-1-4-8-25)36(45)42-37-39-21-22-47-37/h1-23,33H,(H,40,44)(H,41,43)(H,39,42,45)/b31-23-/t33-/m1/s1.

What are the key properties of N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 735.69 g/mol, XLogP of 9.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-[4-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 125117440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).