N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

C22H22N2O5S2 — CID 41149037

About N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (PubChem CID 41149037) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
• PubChem CID: 41149037
• Molecular Formula: C22H22N2O5S2
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.10
• IUPAC Name: N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C22H22N2O5S2/c1-6-11-24-17-12-18(28-4)19(29-5)13-20(17)30-22(24)23-21(25)15-7-9-16(10-8-15)31(26,27)14(2)3/h1,7-10,12-14H,11H2,2-5H3/b23-22-
• InChIKey: ZJEOYMJDLPAUOU-FCQUAONHSA-N
• XLogP: 3.28
• TPSA: 86.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?

The IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (CID 41149037) is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.

What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?

The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?

The InChIKey is ZJEOYMJDLPAUOU-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-6-11-24-17-12-18(28-4)19(29-5)13-20(17)30-22(24)23-21(25)15-7-9-16(10-8-15)31(26,27)14(2)3/h1,7-10,12-14H,11H2,2-5H3/b23-22-.

What are the key properties of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41149037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).