N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide

C22H20ClN3O5S3 — CID 123958646

About N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide

N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide (PubChem CID 123958646) has the molecular formula C22H20ClN3O5S3 and a molecular weight of 538.07 g/mol. Its IUPAC name is N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
• PubChem CID: 123958646
• Molecular Formula: C22H20ClN3O5S3
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.03
• IUPAC Name: N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
• SMILES: C=S(=O)(Nc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)c(=O)sn2C)c1ccccc1OC
• InChI: InChI=1S/C22H20ClN3O5S3/c1-26-19-11-9-15(13-16(19)22(27)32-26)34(29,30)25-18-12-14(23)8-10-17(18)24-33(3,28)21-7-5-4-6-20(21)31-2/h4-13,25H,3H2,1-2H3,(H,24,28)
• InChIKey: FBIOIMSQDOFYAN-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?

The IUPAC name of N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide (CID 123958646) is N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide.

What is the SMILES notation for N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?

The canonical SMILES for N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide is C=S(=O)(Nc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)c(=O)sn2C)c1ccccc1OC.

What is the InChIKey of N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?

The InChIKey is FBIOIMSQDOFYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5S3/c1-26-19-11-9-15(13-16(19)22(27)32-26)34(29,30)25-18-12-14(23)8-10-17(18)24-33(3,28)21-7-5-4-6-20(21)31-2/h4-13,25H,3H2,1-2H3,(H,24,28).

What are the key properties of N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide?

N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide has a molecular weight of 538.07 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[[(2-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide is sourced from PubChem (CID 123958646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).