3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide

C21H16ClFN2O2S2 — CID 30708067

About 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide (PubChem CID 30708067) has the molecular formula C21H16ClFN2O2S2 and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 30708067
• Molecular Formula: C21H16ClFN2O2S2
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.03
• IUPAC Name: 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide
• SMILES: O=C(CCSc1ccc(Cl)cc1)N(Cc1ccco1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C21H16ClFN2O2S2/c22-14-3-6-17(7-4-14)28-11-9-20(26)25(13-16-2-1-10-27-16)21-24-18-8-5-15(23)12-19(18)29-21/h1-8,10,12H,9,11,13H2
• InChIKey: UCLJAJKHEYUNMV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 46.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.96
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide (CID 30708067) is 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide is O=C(CCSc1ccc(Cl)cc1)N(Cc1ccco1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide?

The InChIKey is UCLJAJKHEYUNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S2/c22-14-3-6-17(7-4-14)28-11-9-20(26)25(13-16-2-1-10-27-16)21-24-18-8-5-15(23)12-19(18)29-21/h1-8,10,12H,9,11,13H2.

What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide?

3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide has a molecular weight of 446.96 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 30708067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).