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

C27H29N5O6S2 — CID 4117577

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

ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4117577) has the molecular formula C27H29N5O6S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4117577
• Molecular Formula: C27H29N5O6S2
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.16
• IUPAC Name: ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C27H29N5O6S2/c1-3-37-18-17-32-23-12-9-21(26(34)38-4-2)19-24(23)39-27(32)30-25(33)20-7-10-22(11-8-20)40(35,36)31(15-5-13-28)16-6-14-29/h7-12,19H,3-6,15-18H2,1-2H3/b30-27-
• InChIKey: DBCGLRQBYYHCAL-IKPAITLHSA-N
• XLogP: 3.48
• TPSA: 154.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 4117577) is ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C(=O)OCC)ccc21.

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

The InChIKey is DBCGLRQBYYHCAL-IKPAITLHSA-N. The full InChI is InChI=1S/C27H29N5O6S2/c1-3-37-18-17-32-23-12-9-21(26(34)38-4-2)19-24(23)39-27(32)30-25(33)20-7-10-22(11-8-20)40(35,36)31(15-5-13-28)16-6-14-29/h7-12,19H,3-6,15-18H2,1-2H3/b30-27-.

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

ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 3.48, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4117577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).