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

C28H25N5O5S2 — CID 25045126

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

(2-anilino-1,3-thiazol-4-yl)methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 25045126) has the molecular formula C28H25N5O5S2 and a molecular weight of 575.67 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: (2-anilino-1,3-thiazol-4-yl)methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 25045126
• Molecular Formula: C28H25N5O5S2
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.13
• IUPAC Name: (2-anilino-1,3-thiazol-4-yl)methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2cccc(C(=O)OCc3csc(Nc4ccccc4)n3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H25N5O5S2/c1-19-25(26(34)33(32(19)2)23-13-7-4-8-14-23)31-40(36,37)24-15-9-10-20(16-24)27(35)38-17-22-18-39-28(30-22)29-21-11-5-3-6-12-21/h3-16,18,31H,17H2,1-2H3,(H,29,30)
• InChIKey: OHCHQUHYRUAUBM-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 124.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	4.84
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-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 25045126) is (2-anilino-1,3-thiazol-4-yl)methyl 3-[(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-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cccc(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-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The InChIKey is OHCHQUHYRUAUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5S2/c1-19-25(26(34)33(32(19)2)23-13-7-4-8-14-23)31-40(36,37)24-15-9-10-20(16-24)27(35)38-17-22-18-39-28(30-22)29-21-11-5-3-6-12-21/h3-16,18,31H,17H2,1-2H3,(H,29,30).

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

(2-anilino-1,3-thiazol-4-yl)methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 575.67 g/mol, XLogP of 4.84, 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-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25045126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).