[1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate

C24H28Cl2N4O4S3 — CID 121311810

About [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate

[1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate (PubChem CID 121311810) has the molecular formula C24H28Cl2N4O4S3 and a molecular weight of 603.62 g/mol. Its IUPAC name is [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate.

Molecular Properties

• Compound Name: [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate
• PubChem CID: 121311810
• Molecular Formula: C24H28Cl2N4O4S3
• Molecular Weight: 603.62 g/mol
• Exact Mass: 602.06
• IUPAC Name: [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate
• SMILES: CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)OC=O)s3)nc2CC2CCC2)c(Cl)c1Cl
• InChI: InChI=1S/C24H28Cl2N4O4S3/c1-13(2)30-37(32,33)17-9-8-15(19(25)20(17)26)21-16(10-14-6-5-7-14)27-22(36-21)23-29-28-18(35-23)11-24(3,4)34-12-31/h8-9,12-14,30H,5-7,10-11H2,1-4H3
• InChIKey: MJOCGJZKLOYBCK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate?

The IUPAC name of [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate (CID 121311810) is [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate.

What is the SMILES notation for [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate?

The canonical SMILES for [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate is CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)OC=O)s3)nc2CC2CCC2)c(Cl)c1Cl.

What is the InChIKey of [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate?

The InChIKey is MJOCGJZKLOYBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O4S3/c1-13(2)30-37(32,33)17-9-8-15(19(25)20(17)26)21-16(10-14-6-5-7-14)27-22(36-21)23-29-28-18(35-23)11-24(3,4)34-12-31/h8-9,12-14,30H,5-7,10-11H2,1-4H3.

What are the key properties of [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate?

[1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate has a molecular weight of 603.62 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 121311810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).