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

C26H27N3O7S2 — CID 3578125

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

ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3578125) has the molecular formula C26H27N3O7S2 and a molecular weight of 557.65 g/mol. Its IUPAC name is ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3578125
• Molecular Formula: C26H27N3O7S2
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.13
• IUPAC Name: ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CC(=O)OC)cc1
• InChI: InChI=1S/C26H27N3O7S2/c1-5-14-28(15-6-2)38(33,34)20-11-8-18(9-12-20)24(31)27-26-29(17-23(30)35-4)21-13-10-19(16-22(21)37-26)25(32)36-7-3/h5-6,8-13,16H,1-2,7,14-15,17H2,3-4H3/b27-26-
• InChIKey: HZBXCRZUSLJIJO-RQZHXJHFSA-N
• XLogP: 3.16
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 3578125) is ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

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

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

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

The InChIKey is HZBXCRZUSLJIJO-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H27N3O7S2/c1-5-14-28(15-6-2)38(33,34)20-11-8-18(9-12-20)24(31)27-26-29(17-23(30)35-4)21-13-10-19(16-22(21)37-26)25(32)36-7-3/h5-6,8-13,16H,1-2,7,14-15,17H2,3-4H3/b27-26-.

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

ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 3.16, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3578125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).