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

C27H18ClN3O2S2 — CID 4288776

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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide (PubChem CID 4288776) has the molecular formula C27H18ClN3O2S2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide
• PubChem CID: 4288776
• Molecular Formula: C27H18ClN3O2S2
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.05
• IUPAC Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C27H18ClN3O2S2/c28-21-9-7-18(8-10-21)24-13-11-22(33-24)12-14-25(32)30-26(34)31-27-29-23(16-35-27)20-6-5-17-3-1-2-4-19(17)15-20/h1-16H,(H2,29,30,31,32,34)
• InChIKey: ZBLJNUKIONCLEJ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	7.40
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 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide (CID 4288776) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1.

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

The InChIKey is ZBLJNUKIONCLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O2S2/c28-21-9-7-18(8-10-21)24-13-11-22(33-24)12-14-25(32)30-26(34)31-27-29-23(16-35-27)20-6-5-17-3-1-2-4-19(17)15-20/h1-16H,(H2,29,30,31,32,34).

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

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide has a molecular weight of 516.05 g/mol, XLogP of 7.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4288776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).