N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide

C22H19ClN2O5S2 — CID 30712949

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide (PubChem CID 30712949) has the molecular formula C22H19ClN2O5S2 and a molecular weight of 490.99 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 30712949
• Molecular Formula: C22H19ClN2O5S2
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.04
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
• SMILES: CCS(=O)(=O)c1cccc(C(=O)N(Cc2ccco2)c2nc3c(OC)ccc(Cl)c3s2)c1
• InChI: InChI=1S/C22H19ClN2O5S2/c1-3-32(27,28)16-8-4-6-14(12-16)21(26)25(13-15-7-5-11-30-15)22-24-19-18(29-2)10-9-17(23)20(19)31-22/h4-12H,3,13H2,1-2H3
• InChIKey: JVBVUNHWPHHSPY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 89.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide (CID 30712949) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide is CCS(=O)(=O)c1cccc(C(=O)N(Cc2ccco2)c2nc3c(OC)ccc(Cl)c3s2)c1.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide?

The InChIKey is JVBVUNHWPHHSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S2/c1-3-32(27,28)16-8-4-6-14(12-16)21(26)25(13-15-7-5-11-30-15)22-24-19-18(29-2)10-9-17(23)20(19)31-22/h4-12H,3,13H2,1-2H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide has a molecular weight of 490.99 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 30712949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).