ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

C27H29N3O5S2 — CID 43941823

About ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (PubChem CID 43941823) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 43941823
• Molecular Formula: C27H29N3O5S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.15
• IUPAC Name: ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c4ccccc4ccc3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C27H29N3O5S2/c1-4-6-17-29(3)37(33,34)21-14-11-20(12-15-21)26(32)28-27-30(18-24(31)35-5-2)23-16-13-19-9-7-8-10-22(19)25(23)36-27/h7-16H,4-6,17-18H2,1-3H3/b28-27-
• InChIKey: OJTVKGNPGFJBOB-DQSJHHFOSA-N
• XLogP: 4.58
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate (CID 43941823) is ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c4ccccc4ccc3n2CC(=O)OCC)cc1.

What is the InChIKey of ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?

The InChIKey is OJTVKGNPGFJBOB-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-4-6-17-29(3)37(33,34)21-14-11-20(12-15-21)26(32)28-27-30(18-24(31)35-5-2)23-16-13-19-9-7-8-10-22(19)25(23)36-27/h7-16H,4-6,17-18H2,1-3H3/b28-27-.

What are the key properties of ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate has a molecular weight of 539.68 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).