5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide

C18H20ClN3O3S2 — CID 43958923

About 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide

5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide (PubChem CID 43958923) has the molecular formula C18H20ClN3O3S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
• PubChem CID: 43958923
• Molecular Formula: C18H20ClN3O3S2
• Molecular Weight: 425.96 g/mol
• Exact Mass: 425.06
• IUPAC Name: 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
• SMILES: COc1cc2nc(N(CCN(C)C)C(=O)c3ccc(Cl)s3)sc2cc1OC
• InChI: InChI=1S/C18H20ClN3O3S2/c1-21(2)7-8-22(17(23)14-5-6-16(19)26-14)18-20-11-9-12(24-3)13(25-4)10-15(11)27-18/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: OHOXAMZNYXFSAT-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.96
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide (CID 43958923) is 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide is COc1cc2nc(N(CCN(C)C)C(=O)c3ccc(Cl)s3)sc2cc1OC.

What is the InChIKey of 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?

The InChIKey is OHOXAMZNYXFSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S2/c1-21(2)7-8-22(17(23)14-5-6-16(19)26-14)18-20-11-9-12(24-3)13(25-4)10-15(11)27-18/h5-6,9-10H,7-8H2,1-4H3.

What are the key properties of 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide?

5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 425.96 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 43958923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).