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

C26H31N3O5S2 — CID 43942272

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

methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942272) has the molecular formula C26H31N3O5S2 and a molecular weight of 529.68 g/mol. Its IUPAC name is methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942272
• Molecular Formula: C26H31N3O5S2
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.17
• IUPAC Name: methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2cc(C)cc(C)c21
• InChI: InChI=1S/C26H31N3O5S2/c1-17-14-18(2)24-22(15-17)35-26(29(24)16-23(30)34-4)27-25(31)19-10-12-21(13-11-19)36(32,33)28(3)20-8-6-5-7-9-20/h10-15,20H,5-9,16H2,1-4H3/b27-26-
• InChIKey: VUHRHQHVAPFMRY-RQZHXJHFSA-N
• XLogP: 4.19
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43942272) is methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2cc(C)cc(C)c21.

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

The InChIKey is VUHRHQHVAPFMRY-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H31N3O5S2/c1-17-14-18(2)24-22(15-17)35-26(29(24)16-23(30)34-4)27-25(31)19-10-12-21(13-11-19)36(32,33)28(3)20-8-6-5-7-9-20/h10-15,20H,5-9,16H2,1-4H3/b27-26-.

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

methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 529.68 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).