(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

C28H28N2O4S2 — CID 25041751

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H28N2O4S2/c1-19-10-13-22(28(2,3)4)16-25(19)36(32,33)30-23-14-11-21(12-15-23)27(31)34-17-24-18-35-26(29-24)20-8-6-5-7-9-20/h5-16,18,30H,17H2,1-4H3
InChIKeyGPNPCJSZXZYJDF-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.57
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (PubChem CID 25041751) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
PubChem CID25041751
Molecular FormulaC28H28N2O4S2
Molecular Weight520.68 g/mol
Exact Mass520.15
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H28N2O4S2/c1-19-10-13-22(28(2,3)4)16-25(19)36(32,33)30-23-14-11-21(12-15-23)27(31)34-17-24-18-35-26(29-24)20-8-6-5-7-9-20/h5-16,18,30H,17H2,1-4H3
InChIKeyGPNPCJSZXZYJDF-UHFFFAOYSA-N
XLogP6.57
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25039398
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25035893
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2408728
(2-phenyl-1,3-thiazol-4-yl)methyl 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25039325
(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25048641
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-(methanesulfonamido)benzoate
CID 30937526
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
N-(4-methyl-3-sulfamoylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 18159552
N-[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 31473967

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (CID 25041751) is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
The InChIKey is GPNPCJSZXZYJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c1-19-10-13-22(28(2,3)4)16-25(19)36(32,33)30-23-14-11-21(12-15-23)27(31)34-17-24-18-35-26(29-24)20-8-6-5-7-9-20/h5-16,18,30H,17H2,1-4H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate has a molecular weight of 520.68 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25041751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).