4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid

C28H24N4O5S — CID 22426586

IUPAC4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
SMILESCOc1ccc(C2=NN(C3=NC(=O)C(CC(=O)Nc4ccc(C(=O)O)cc4)S3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C28H24N4O5S/c1-37-21-13-9-17(10-14-21)22-15-23(18-5-3-2-4-6-18)32(31-22)28-30-26(34)24(38-28)16-25(33)29-20-11-7-19(8-12-20)27(35)36/h2-14,23-24H,15-16H2,1H3,(H,29,33)(H,35,36)
InChIKeyWTAOFKRLBUJZJI-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.57
Rot. Bonds7

About 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid

4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid (PubChem CID 22426586) has the molecular formula C28H24N4O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
PubChem CID22426586
Molecular FormulaC28H24N4O5S
Molecular Weight528.59 g/mol
Exact Mass528.15
IUPAC Name4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
SMILESCOc1ccc(C2=NN(C3=NC(=O)C(CC(=O)Nc4ccc(C(=O)O)cc4)S3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C28H24N4O5S/c1-37-21-13-9-17(10-14-21)22-15-23(18-5-3-2-4-6-18)32(31-22)28-30-26(34)24(38-28)16-25(33)29-20-11-7-19(8-12-20)27(35)36/h2-14,23-24H,15-16H2,1H3,(H,29,33)(H,35,36)
InChIKeyWTAOFKRLBUJZJI-UHFFFAOYSA-N
XLogP4.57
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
CID 98190318
N-(4-chlorophenyl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984704
N-(4-fluorophenyl)-2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22548035
2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98189652
2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 28984624
2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28984543
N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984715
N-(3-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984700
N-(4-chlorophenyl)-2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 43843912
2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 29206699
2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270007
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98269964

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid (CID 22426586) is 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid is COc1ccc(C2=NN(C3=NC(=O)C(CC(=O)Nc4ccc(C(=O)O)cc4)S3)C(c3ccccc3)C2)cc1.
What is the InChIKey of 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid?
The InChIKey is WTAOFKRLBUJZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S/c1-37-21-13-9-17(10-14-21)22-15-23(18-5-3-2-4-6-18)32(31-22)28-30-26(34)24(38-28)16-25(33)29-20-11-7-19(8-12-20)27(35)36/h2-14,23-24H,15-16H2,1H3,(H,29,33)(H,35,36).
What are the key properties of 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid?
4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid has a molecular weight of 528.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 22426586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).