N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C24H29N3O5S2 — CID 3523430

About N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 3523430) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 3523430
• Molecular Formula: C24H29N3O5S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.15
• IUPAC Name: N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cc(OC)cc(OC)c21
• InChI: InChI=1S/C24H29N3O5S2/c1-5-27-22-20(32-4)13-18(31-3)14-21(22)33-24(27)25-23(28)17-8-10-19(11-9-17)34(29,30)26-12-6-7-16(2)15-26/h8-11,13-14,16H,5-7,12,15H2,1-4H3/b25-24-
• InChIKey: QTBSZWLLVZUFKH-IZHYLOQSSA-N
• XLogP: 3.90
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 3523430) is N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2cc(OC)cc(OC)c21.

What is the InChIKey of N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is QTBSZWLLVZUFKH-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-5-27-22-20(32-4)13-18(31-3)14-21(22)33-24(27)25-23(28)17-8-10-19(11-9-17)34(29,30)26-12-6-7-16(2)15-26/h8-11,13-14,16H,5-7,12,15H2,1-4H3/b25-24-.

What are the key properties of N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 503.65 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3523430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).