N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide

C21H22N4O3S2 — CID 43959177

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 43959177) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 43959177
• Molecular Formula: C21H22N4O3S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.11
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
• SMILES: COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)nc12
• InChI: InChI=1S/C21H22N4O3S2/c1-24(2)9-10-25(20(26)13-5-6-14-17(11-13)29-12-22-14)21-23-18-15(27-3)7-8-16(28-4)19(18)30-21/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: PNXADXJJBZIYMU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 67.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (CID 43959177) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is PNXADXJJBZIYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-24(2)9-10-25(20(26)13-5-6-14-17(11-13)29-12-22-14)21-23-18-15(27-3)7-8-16(28-4)19(18)30-21/h5-8,11-12H,9-10H2,1-4H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 43959177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).