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

C28H27N3O5S2 — CID 3650493

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

ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3650493) has the molecular formula C28H27N3O5S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3650493
• Molecular Formula: C28H27N3O5S2
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.14
• IUPAC Name: ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C28H27N3O5S2/c1-4-17-31-24-16-13-22(27(33)36-5-2)18-25(24)37-28(31)29-26(32)21-11-14-23(15-12-21)38(34,35)30(3)19-20-9-7-6-8-10-20/h4,6-16,18H,1,5,17,19H2,2-3H3/b29-28-
• InChIKey: BCGUVZFIYCVZIO-ZIADKAODSA-N
• XLogP: 4.63
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.63
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-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 3650493) is ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(C(=O)OCC)ccc21.

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

The InChIKey is BCGUVZFIYCVZIO-ZIADKAODSA-N. The full InChI is InChI=1S/C28H27N3O5S2/c1-4-17-31-24-16-13-22(27(33)36-5-2)18-25(24)37-28(31)29-26(32)21-11-14-23(15-12-21)38(34,35)30(3)19-20-9-7-6-8-10-20/h4,6-16,18H,1,5,17,19H2,2-3H3/b29-28-.

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

ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 549.67 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3650493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).