N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide

C22H19ClN2O4S2 — CID 30712553

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide (PubChem CID 30712553) has the molecular formula C22H19ClN2O4S2 and a molecular weight of 474.99 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 30712553
• Molecular Formula: C22H19ClN2O4S2
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.05
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
• SMILES: CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)c(Cl)ccc3s2)cc1
• InChI: InChI=1S/C22H19ClN2O4S2/c1-3-31(27,28)17-8-6-15(7-9-17)21(26)25(13-16-5-4-12-29-16)22-24-20-14(2)18(23)10-11-19(20)30-22/h4-12H,3,13H2,1-2H3
• InChIKey: HYMDUCMSCCDUKQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 80.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	5.49
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)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide (CID 30712553) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide is CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)c(Cl)ccc3s2)cc1.

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

The InChIKey is HYMDUCMSCCDUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S2/c1-3-31(27,28)17-8-6-15(7-9-17)21(26)25(13-16-5-4-12-29-16)22-24-20-14(2)18(23)10-11-19(20)30-22/h4-12H,3,13H2,1-2H3.

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

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide has a molecular weight of 474.99 g/mol, XLogP of 5.49, 6 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)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30712553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).