methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C27H33N3O7S2 — CID 3471688

About methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3471688) has the molecular formula C27H33N3O7S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3471688
• Molecular Formula: C27H33N3O7S2
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.18
• IUPAC Name: methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C27H33N3O7S2/c1-17(2)14-29(15-18(3)4)39(34,35)21-10-7-19(8-11-21)25(32)28-27-30(16-24(31)36-5)22-12-9-20(26(33)37-6)13-23(22)38-27/h7-13,17-18H,14-16H2,1-6H3/b28-27-
• InChIKey: PCHVVPRQUNJQQI-DQSJHHFOSA-N
• XLogP: 3.71
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 3471688) is methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is PCHVVPRQUNJQQI-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H33N3O7S2/c1-17(2)14-29(15-18(3)4)39(34,35)21-10-7-19(8-11-21)25(32)28-27-30(16-24(31)36-5)22-12-9-20(26(33)37-6)13-23(22)38-27/h7-13,17-18H,14-16H2,1-6H3/b28-27-.

What are the key properties of methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3471688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).