(2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

C28H24ClN5O5S2 — CID 25039579

About (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

(2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 25039579) has the molecular formula C28H24ClN5O5S2 and a molecular weight of 610.12 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 25039579
• Molecular Formula: C28H24ClN5O5S2
• Molecular Weight: 610.12 g/mol
• Exact Mass: 609.09
• IUPAC Name: (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2cc(Cl)cc(C(=O)OCc3csc(Nc4ccccc4)n3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H24ClN5O5S2/c1-18-25(26(35)34(33(18)2)23-11-7-4-8-12-23)32-41(37,38)24-14-19(13-20(29)15-24)27(36)39-16-22-17-40-28(31-22)30-21-9-5-3-6-10-21/h3-15,17,32H,16H2,1-2H3,(H,30,31)
• InChIKey: XEVATLVSSKDZLL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 124.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.12
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 25039579) is (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cc(Cl)cc(C(=O)OCc3csc(Nc4ccccc4)n3)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The InChIKey is XEVATLVSSKDZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O5S2/c1-18-25(26(35)34(33(18)2)23-11-7-4-8-12-23)32-41(37,38)24-14-19(13-20(29)15-24)27(36)39-16-22-17-40-28(31-22)30-21-9-5-3-6-10-21/h3-15,17,32H,16H2,1-2H3,(H,30,31).

What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

(2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 610.12 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-anilino-1,3-thiazol-4-yl)methyl 3-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25039579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).