4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid

C21H14ClN3O3S — CID 166642412

IUPAC4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid
SMILESCC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H14ClN3O3S/c1-12-17(10-13-2-4-15(5-3-13)20(27)28)19(26)25(24-12)21-23-18(11-29-21)14-6-8-16(22)9-7-14/h2-11H,1H3,(H,27,28)/b17-10+
InChIKeyBASVBEFRHZKYIH-LICLKQGHSA-N
MW423.88 g/mol
LogP4.97
Rot. Bonds4

About 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid

4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid (PubChem CID 166642412) has the molecular formula C21H14ClN3O3S and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid
PubChem CID166642412
Molecular FormulaC21H14ClN3O3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC Name4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid
SMILESCC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H14ClN3O3S/c1-12-17(10-13-2-4-15(5-3-13)20(27)28)19(26)25(24-12)21-23-18(11-29-21)14-6-8-16(22)9-7-14/h2-11H,1H3,(H,27,28)/b17-10+
InChIKeyBASVBEFRHZKYIH-LICLKQGHSA-N
XLogP4.97
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-{2-[4-(2-Chlorophenyl)-1,3-Thiazol-2-Yl]hydrazinylidene}methyl]benzoic Acid
CID 129892319
2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-methylhydrazin-1-ylidene}methyl]benzoic acid
CID 132157920
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzoic Acid
CID 1473793
2-[(E)-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylhydrazinylidene]methyl]benzoic acid
CID 132157886
2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylhydrazinylidene]methyl]-4,5-difluorobenzoic acid
CID 132157900
2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-ethylhydrazinylidene]methyl]benzoic acid
CID 132157940
2-[(E)-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-methylhydrazinylidene]methyl]benzoic acid
CID 132157947
2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylhydrazinylidene]methyl]-5-methylbenzoic acid
CID 132157950
2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylhydrazinylidene]methyl]-5-fluorobenzoic acid
CID 132157951
2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-propan-2-ylhydrazinylidene]methyl]benzoic acid
CID 132157962
2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylhydrazinylidene]methyl]-5-(trifluoromethyl)benzoic acid
CID 132157967
2-[(E)-[butan-2-yl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 132157980

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid (CID 166642412) is 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid is CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid?
The InChIKey is BASVBEFRHZKYIH-LICLKQGHSA-N. The full InChI is InChI=1S/C21H14ClN3O3S/c1-12-17(10-13-2-4-15(5-3-13)20(27)28)19(26)25(24-12)21-23-18(11-29-21)14-6-8-16(22)9-7-14/h2-11H,1H3,(H,27,28)/b17-10+.
What are the key properties of 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid?
4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid has a molecular weight of 423.88 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 166642412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).