ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C26H33N3O5S2 — CID 41102516

About ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41102516) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41102516
• Molecular Formula: C26H33N3O5S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.19
• IUPAC Name: ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C26H33N3O5S2/c1-6-9-14-28(7-2)36(32,33)21-12-10-20(11-13-21)25(31)27-26-29(17-24(30)34-8-3)22-15-18(4)19(5)16-23(22)35-26/h10-13,15-16H,6-9,14,17H2,1-5H3/b27-26-
• InChIKey: NBWXDLSDKWTQMR-RQZHXJHFSA-N
• XLogP: 4.43
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41102516) is ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CC(=O)OCC)cc1.

What is the InChIKey of ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is NBWXDLSDKWTQMR-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-6-9-14-28(7-2)36(32,33)21-12-10-20(11-13-21)25(31)27-26-29(17-24(30)34-8-3)22-15-18(4)19(5)16-23(22)35-26/h10-13,15-16H,6-9,14,17H2,1-5H3/b27-26-.

What are the key properties of ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 531.70 g/mol, XLogP of 4.43, 10 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(ethyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41102516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).