N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide

C22H18ClFN2O4S2 — CID 30712492

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide (PubChem CID 30712492) has the molecular formula C22H18ClFN2O4S2 and a molecular weight of 492.98 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 30712492
• Molecular Formula: C22H18ClFN2O4S2
• Molecular Weight: 492.98 g/mol
• Exact Mass: 492.04
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
• SMILES: Cc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12
• InChI: InChI=1S/C22H18ClFN2O4S2/c1-14-18(23)8-9-19-21(14)25-22(31-19)26(13-16-3-2-11-30-16)20(27)10-12-32(28,29)17-6-4-15(24)5-7-17/h2-9,11H,10,12-13H2,1H3
• InChIKey: RSXAMGGXOUYQGJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 80.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.98
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide (CID 30712492) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide is Cc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)nc12.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide?

The InChIKey is RSXAMGGXOUYQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4S2/c1-14-18(23)8-9-19-21(14)25-22(31-19)26(13-16-3-2-11-30-16)20(27)10-12-32(28,29)17-6-4-15(24)5-7-17/h2-9,11H,10,12-13H2,1H3.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide has a molecular weight of 492.98 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 30712492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).