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

C21H12Cl2FN3O2S2 — CID 17115063

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (PubChem CID 17115063) has the molecular formula C21H12Cl2FN3O2S2 and a molecular weight of 492.38 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
• PubChem CID: 17115063
• Molecular Formula: C21H12Cl2FN3O2S2
• Molecular Weight: 492.38 g/mol
• Exact Mass: 490.97
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1nc2ccc(F)cc2s1
• InChI: InChI=1S/C21H12Cl2FN3O2S2/c22-12-7-11(8-13(23)9-12)17-5-2-15(29-17)3-6-19(28)26-20(30)27-21-25-16-4-1-14(24)10-18(16)31-21/h1-10H,(H2,25,26,27,28,30)/b6-3+
• InChIKey: YCZDRHIUARLECJ-ZZXKWVIFSA-N
• XLogP: 6.53
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.38
LogP ≤ 5	6.53
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 (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (CID 17115063) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1nc2ccc(F)cc2s1.

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

The InChIKey is YCZDRHIUARLECJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H12Cl2FN3O2S2/c22-12-7-11(8-13(23)9-12)17-5-2-15(29-17)3-6-19(28)26-20(30)27-21-25-16-4-1-14(24)10-18(16)31-21/h1-10H,(H2,25,26,27,28,30)/b6-3+.

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide has a molecular weight of 492.38 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17115063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).