3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide

C21H13ClFN3O2S2 — CID 4019399

About 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (PubChem CID 4019399) has the molecular formula C21H13ClFN3O2S2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
• PubChem CID: 4019399
• Molecular Formula: C21H13ClFN3O2S2
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.01
• IUPAC Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1nc2ccc(F)cc2s1
• InChI: InChI=1S/C21H13ClFN3O2S2/c22-13-3-1-12(2-4-13)17-9-6-15(28-17)7-10-19(27)25-20(29)26-21-24-16-8-5-14(23)11-18(16)30-21/h1-11H,(H2,24,25,26,27,29)
• InChIKey: GPHIZBFPIBNIMC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	5.88
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-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (CID 4019399) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1nc2ccc(F)cc2s1.

What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

The InChIKey is GPHIZBFPIBNIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O2S2/c22-13-3-1-12(2-4-13)17-9-6-15(28-17)7-10-19(27)25-20(29)26-21-24-16-8-5-14(23)11-18(16)30-21/h1-11H,(H2,24,25,26,27,29).

What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide has a molecular weight of 457.94 g/mol, XLogP of 5.88, 4 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-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4019399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).