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

C23H14BrCl2N3O2S2 — CID 3364759

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

N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3364759) has the molecular formula C23H14BrCl2N3O2S2 and a molecular weight of 579.33 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 3364759
• Molecular Formula: C23H14BrCl2N3O2S2
• Molecular Weight: 579.33 g/mol
• Exact Mass: 576.91
• IUPAC Name: N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C23H14BrCl2N3O2S2/c24-14-6-4-13(5-7-14)18-12-33-23(27-18)29-22(32)28-20(30)11-9-15-8-10-19(31-15)16-2-1-3-17(25)21(16)26/h1-12H,(H2,27,28,29,30,32)
• InChIKey: FSIJFSAAIYAKHF-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.33
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 3364759) is N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1.

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

The InChIKey is FSIJFSAAIYAKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrCl2N3O2S2/c24-14-6-4-13(5-7-14)18-12-33-23(27-18)29-22(32)28-20(30)11-9-15-8-10-19(31-15)16-2-1-3-17(25)21(16)26/h1-12H,(H2,27,28,29,30,32).

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

N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 579.33 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3364759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).