5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid

C22H18N4O3S — CID 46222253

IUPAC5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)O)nn1Cc1ccccc1
InChIInChI=1S/C22H18N4O3S/c1-14-19(30-22(23-14)24-20(27)16-10-6-3-7-11-16)18-12-17(21(28)29)25-26(18)13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,28,29)(H,23,24,27)
InChIKeyXKWOVUKEBXCBKA-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.31
Rot. Bonds6

About 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid

5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid (PubChem CID 46222253) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid
PubChem CID46222253
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)O)nn1Cc1ccccc1
InChIInChI=1S/C22H18N4O3S/c1-14-19(30-22(23-14)24-20(27)16-10-6-3-7-11-16)18-12-17(21(28)29)25-26(18)13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,28,29)(H,23,24,27)
InChIKeyXKWOVUKEBXCBKA-UHFFFAOYSA-N
XLogP4.31
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid
CID 3128427
1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 73052249
1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 73052403
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
CID 46220736
N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide
CID 46221409
1-benzyl-3-tert-butyl-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 56649052
3-[[4-[2-(2,2-Dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 155535344
3-{[4'-Methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
CID 2226089
Ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220952
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate
CID 46220735
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate
CID 46220737
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 46220738

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid (CID 46222253) is 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid is Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)O)nn1Cc1ccccc1.
What is the InChIKey of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid?
The InChIKey is XKWOVUKEBXCBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-14-19(30-22(23-14)24-20(27)16-10-6-3-7-11-16)18-12-17(21(28)29)25-26(18)13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,28,29)(H,23,24,27).
What are the key properties of 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid?
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid has a molecular weight of 418.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid is sourced from PubChem (CID 46222253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).