ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

C25H27N3O5S2 — CID 4681528

About ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4681528) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4681528
• Molecular Formula: C25H27N3O5S2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.14
• IUPAC Name: ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CC)cc1
• InChI: InChI=1S/C25H27N3O5S2/c1-5-15-27(16-6-2)35(31,32)20-12-9-18(10-13-20)23(29)26-25-28(7-3)21-14-11-19(17-22(21)34-25)24(30)33-8-4/h5-6,9-14,17H,1-2,7-8,15-16H2,3-4H3/b26-25-
• InChIKey: VEQXYOYIZZQJAP-QPLCGJKRSA-N
• XLogP: 4.00
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 4681528) is ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CC)cc1.

What is the InChIKey of ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is VEQXYOYIZZQJAP-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-5-15-27(16-6-2)35(31,32)20-12-9-18(10-13-20)23(29)26-25-28(7-3)21-14-11-19(17-22(21)34-25)24(30)33-8-4/h5-6,9-14,17H,1-2,7-8,15-16H2,3-4H3/b26-25-.

What are the key properties of ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate?

ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4681528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).