4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid

C27H24N2O3S — CID 59820177

IUPAC4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(-c3csc(C(=O)O)n3)cc2)cc1
InChIInChI=1S/C27H24N2O3S/c1-27(2,3)19-12-8-17(9-13-19)21-6-4-5-7-22(21)24(30)28-20-14-10-18(11-15-20)23-16-33-25(29-23)26(31)32/h4-16H,1-3H3,(H,28,30)(H,31,32)
InChIKeyYRKAOGBZRIHCLA-UHFFFAOYSA-N
MW456.57 g/mol
LogP6.73
Rot. Bonds5

About 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid

4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 59820177) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
PubChem CID59820177
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(-c3csc(C(=O)O)n3)cc2)cc1
InChIInChI=1S/C27H24N2O3S/c1-27(2,3)19-12-8-17(9-13-19)21-6-4-5-7-22(21)24(30)28-20-14-10-18(11-15-20)23-16-33-25(29-23)26(31)32/h4-16H,1-3H3,(H,28,30)(H,31,32)
InChIKeyYRKAOGBZRIHCLA-UHFFFAOYSA-N
XLogP6.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide
CID 69248786
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
2-[(4-tert-butylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696532
2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 25143568
N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 86591540
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-chlorobenzamide
CID 28865171
methyl 2-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoate
CID 108727336
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-fluorobenzamide
CID 28865020
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloropyridine-3-carboxamide
CID 4098660
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 86591546
2-N,5-N-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 4295617

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid (CID 59820177) is 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid is CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(-c3csc(C(=O)O)n3)cc2)cc1.
What is the InChIKey of 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is YRKAOGBZRIHCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-27(2,3)19-12-8-17(9-13-19)21-6-4-5-7-22(21)24(30)28-20-14-10-18(11-15-20)23-16-33-25(29-23)26(31)32/h4-16H,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid?
4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 456.57 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 59820177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).