5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

C16H17ClN2O5S3 — CID 40892542

About 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (PubChem CID 40892542) has the molecular formula C16H17ClN2O5S3 and a molecular weight of 448.98 g/mol. Its IUPAC name is 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
• PubChem CID: 40892542
• Molecular Formula: C16H17ClN2O5S3
• Molecular Weight: 448.98 g/mol
• Exact Mass: 448.00
• IUPAC Name: 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
• SMILES: COCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2c(OC)ccc(OC)c21
• InChI: InChI=1S/C16H17ClN2O5S3/c1-22-9-8-19-14-10(23-2)4-5-11(24-3)15(14)26-16(19)18-27(20,21)13-7-6-12(17)25-13/h4-7H,8-9H2,1-3H3
• InChIKey: KSFBNLVDDIAQMK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.98
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (CID 40892542) is 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is COCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2c(OC)ccc(OC)c21.

What is the InChIKey of 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?

The InChIKey is KSFBNLVDDIAQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S3/c1-22-9-8-19-14-10(23-2)4-5-11(24-3)15(14)26-16(19)18-27(20,21)13-7-6-12(17)25-13/h4-7H,8-9H2,1-3H3.

What are the key properties of 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?

5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 448.98 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 40892542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).