4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C25H29N3O5S2 — CID 40997108

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40997108) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 40997108
• Molecular Formula: C25H29N3O5S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.15
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(CC)ccc21
• InChI: InChI=1S/C25H29N3O5S2/c1-5-13-28-22-12-7-19(6-2)18-23(22)34-25(28)26-24(29)20-8-10-21(11-9-20)35(30,31)27(14-16-32-3)15-17-33-4/h1,7-12,18H,6,13-17H2,2-4H3/b26-25-
• InChIKey: FTMBIRZGWYDTAR-QPLCGJKRSA-N
• XLogP: 2.92
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	2.92
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 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40997108) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(CC)ccc21.

What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is FTMBIRZGWYDTAR-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-5-13-28-22-12-7-19(6-2)18-23(22)34-25(28)26-24(29)20-8-10-21(11-9-20)35(30,31)27(14-16-32-3)15-17-33-4/h1,7-12,18H,6,13-17H2,2-4H3/b26-25-.

What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 515.66 g/mol, XLogP of 2.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40997108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).