methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C25H31N3O5S2 — CID 40997366

About methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40997366) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40997366
• Molecular Formula: C25H31N3O5S2
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.17
• IUPAC Name: methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(C)C)ccc3n2CC(=O)OC)cc1
• InChI: InChI=1S/C25H31N3O5S2/c1-6-7-14-27(4)35(31,32)20-11-8-18(9-12-20)24(30)26-25-28(16-23(29)33-5)21-13-10-19(17(2)3)15-22(21)34-25/h8-13,15,17H,6-7,14,16H2,1-5H3/b26-25-
• InChIKey: SEZDWWUTPYOODD-QPLCGJKRSA-N
• XLogP: 4.16
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 40997366) is methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(C)C)ccc3n2CC(=O)OC)cc1.

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

The InChIKey is SEZDWWUTPYOODD-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-6-7-14-27(4)35(31,32)20-11-8-18(9-12-20)24(30)26-25-28(16-23(29)33-5)21-13-10-19(17(2)3)15-22(21)34-25/h8-13,15,17H,6-7,14,16H2,1-5H3/b26-25-.

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

methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 517.67 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).