ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

C26H31F2N3O5S2 — CID 5180068

About ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 5180068) has the molecular formula C26H31F2N3O5S2 and a molecular weight of 567.68 g/mol. Its IUPAC name is ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 5180068
• Molecular Formula: C26H31F2N3O5S2
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.17
• IUPAC Name: ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C26H31F2N3O5S2/c1-6-36-23(32)15-31-24-21(28)11-19(27)12-22(24)37-26(31)29-25(33)18-7-9-20(10-8-18)38(34,35)30(13-16(2)3)14-17(4)5/h7-12,16-17H,6,13-15H2,1-5H3/b29-26-
• InChIKey: CSZIIZCNUHYMQF-WCTVFOPTSA-N
• XLogP: 4.59
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (CID 5180068) is ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(F)cc(F)c21.

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

The InChIKey is CSZIIZCNUHYMQF-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H31F2N3O5S2/c1-6-36-23(32)15-31-24-21(28)11-19(27)12-22(24)37-26(31)29-25(33)18-7-9-20(10-8-18)38(34,35)30(13-16(2)3)14-17(4)5/h7-12,16-17H,6,13-15H2,1-5H3/b29-26-.

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

ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 567.68 g/mol, XLogP of 4.59, 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-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5180068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).