N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C23H16BrClN2O2S — CID 3627774

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 3627774) has the molecular formula C23H16BrClN2O2S and a molecular weight of 499.82 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 3627774
• Molecular Formula: C23H16BrClN2O2S
• Molecular Weight: 499.82 g/mol
• Exact Mass: 497.98
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(C=CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)o2)cc1Cl
• InChI: InChI=1S/C23H16BrClN2O2S/c1-14-2-3-16(12-19(14)25)21-10-8-18(29-21)9-11-22(28)27-23-26-20(13-30-23)15-4-6-17(24)7-5-15/h2-13H,1H3,(H,26,27,28)
• InChIKey: QPALKQGCRJGYTC-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.82
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 3627774) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(C=CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)o2)cc1Cl.

What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

The InChIKey is QPALKQGCRJGYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O2S/c1-14-2-3-16(12-19(14)25)21-10-8-18(29-21)9-11-22(28)27-23-26-20(13-30-23)15-4-6-17(24)7-5-15/h2-13H,1H3,(H,26,27,28).

What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 499.82 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3627774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).