4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one

C20H14N4O4S — CID 135782676

IUPAC4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one
SMILESCc1ccccc1-n1c(O)c(/C=C2/C=NN=C2c2cccc([N+](=O)[O-])c2)sc1=O
InChIInChI=1S/C20H14N4O4S/c1-12-5-2-3-8-16(12)23-19(25)17(29-20(23)26)10-14-11-21-22-18(14)13-6-4-7-15(9-13)24(27)28/h2-11,25H,1H3/b14-10-
InChIKeyNWTMGQKMLMJASW-UVTDQMKNSA-N
MW406.42 g/mol
LogP3.69
Rot. Bonds4

About 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one

4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one (PubChem CID 135782676) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one
PubChem CID135782676
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one
SMILESCc1ccccc1-n1c(O)c(/C=C2/C=NN=C2c2cccc([N+](=O)[O-])c2)sc1=O
InChIInChI=1S/C20H14N4O4S/c1-12-5-2-3-8-16(12)23-19(25)17(29-20(23)26)10-14-11-21-22-18(14)13-6-4-7-15(9-13)24(27)28/h2-11,25H,1H3/b14-10-
InChIKeyNWTMGQKMLMJASW-UVTDQMKNSA-N
XLogP3.69
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one
CID 135782398
4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione
CID 135665810
2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135413175
4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione
CID 135782402
3-[4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135745665
4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 135492612
4-hydroxy-5-[(E)-(3-phenylpyrazol-4-ylidene)methyl]-3-propan-2-yl-1,3-thiazole-2-thione
CID 135518500
2-imino-5-[(Z)-indol-3-ylidenemethyl]-3-(2-methylphenyl)-1,3-thiazol-4-ol
CID 135718314
(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7385749
2-cyano-2-[3-(2-methylphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1421490
2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3672259
4-hydroxy-3-[(1S)-1-phenylethyl]-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 136699306

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one (CID 135782676) is 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one is Cc1ccccc1-n1c(O)c(/C=C2/C=NN=C2c2cccc([N+](=O)[O-])c2)sc1=O.
What is the InChIKey of 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one?
The InChIKey is NWTMGQKMLMJASW-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H14N4O4S/c1-12-5-2-3-8-16(12)23-19(25)17(29-20(23)26)10-14-11-21-22-18(14)13-6-4-7-15(9-13)24(27)28/h2-11,25H,1H3/b14-10-.
What are the key properties of 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one?
4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one has a molecular weight of 406.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 135782676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).