2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C20H15N5O3S2 — CID 156568292

IUPAC2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNSc1ccc(C(=O)Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H15N5O3S2/c21-30-14-8-6-13(7-9-14)18(26)22-15-10-25(20-23-16(11-29-20)19(27)28)24-17(15)12-4-2-1-3-5-12/h1-11H,21H2,(H,22,26)(H,27,28)
InChIKeyAGXAJKMSCVDANP-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.91
Rot. Bonds6

About 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156568292) has the molecular formula C20H15N5O3S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID156568292
Molecular FormulaC20H15N5O3S2
Molecular Weight437.51 g/mol
Exact Mass437.06
IUPAC Name2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNSc1ccc(C(=O)Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C20H15N5O3S2/c21-30-14-8-6-13(7-9-14)18(26)22-15-10-25(20-23-16(11-29-20)19(27)28)24-17(15)12-4-2-1-3-5-12/h1-11H,21H2,(H,22,26)(H,27,28)
InChIKeyAGXAJKMSCVDANP-UHFFFAOYSA-N
XLogP3.91
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-phenyl-4-(4-sulfamoylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461673
2-(4-hydroxy-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 44611631
2-(4-chloro-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 44611633
N-(1-tert-butyl-3-phenylpyrazol-4-yl)-4-methylbenzamide
CID 22138421
2-[4-[[4-(nitrosodisulfanyl)phenyl]methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568476
2-(3-methyl-5-phenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 158102003
2-[4-methyl-3-phenyl-5-(4-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44612019
2-[4-[(4-aminosulfanylphenyl)methyl]-5-[(2,2-difluorocyclopropyl)methyl]-3-(3-phenylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568471
2-(3,6-diphenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179873
2-[4-[(4-methylphenyl)methyl]-3-(3-phenoxyphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 160959307
2-[3-(3-benzamido-4-fluorophenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139473055
2-(3-phenyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24956610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 156568292) is 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NSc1ccc(C(=O)Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AGXAJKMSCVDANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S2/c21-30-14-8-6-13(7-9-14)18(26)22-15-10-25(20-23-16(11-29-20)19(27)28)24-17(15)12-4-2-1-3-5-12/h1-11H,21H2,(H,22,26)(H,27,28).
What are the key properties of 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 437.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminosulfanylbenzoyl)amino]-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156568292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).