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

C20H14N4O3S2 — CID 135782398

IUPAC3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one
SMILESO=c1sc(/C=C2/C=NN=C2c2cccc([N+](=O)[O-])c2)c(S)n1Cc1ccccc1
InChIInChI=1S/C20H14N4O3S2/c25-20-23(12-13-5-2-1-3-6-13)19(28)17(29-20)10-15-11-21-22-18(15)14-7-4-8-16(9-14)24(26)27/h1-11,28H,12H2/b15-10-
InChIKeyLJYCCBBFXNGKSG-GDNBJRDFSA-N
MW422.49 g/mol
LogP4.03
Rot. Bonds5

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

3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one (PubChem CID 135782398) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one
PubChem CID135782398
Molecular FormulaC20H14N4O3S2
Molecular Weight422.49 g/mol
Exact Mass422.05
IUPAC Name3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one
SMILESO=c1sc(/C=C2/C=NN=C2c2cccc([N+](=O)[O-])c2)c(S)n1Cc1ccccc1
InChIInChI=1S/C20H14N4O3S2/c25-20-23(12-13-5-2-1-3-6-13)19(28)17(29-20)10-15-11-21-22-18(15)14-7-4-8-16(9-14)24(26)27/h1-11,28H,12H2/b15-10-
InChIKeyLJYCCBBFXNGKSG-GDNBJRDFSA-N
XLogP4.03
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.03
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(2-methylphenyl)-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazol-2-one
CID 135782676
2-[4-hydroxy-5-[[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135413175
4-hydroxy-3-morpholin-4-yl-5-[(E)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-thiazole-2-thione
CID 135665810
4-hydroxy-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-1,3-dihydroimidazole-2-thione
CID 135782402
5-[(3-phenylpyrazol-4-ylidene)methyl]-4-sulfanyl-3H-1,3-thiazol-2-one
CID 135405713
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
2-[5-methyl-4-(3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 43286885
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
CID 135492612
4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131867

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one?
The IUPAC name of 3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one (CID 135782398) is 3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one?
The canonical SMILES for 3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one is O=c1sc(/C=C2/C=NN=C2c2cccc([N+](=O)[O-])c2)c(S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one?
The InChIKey is LJYCCBBFXNGKSG-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c25-20-23(12-13-5-2-1-3-6-13)19(28)17(29-20)10-15-11-21-22-18(15)14-7-4-8-16(9-14)24(26)27/h1-11,28H,12H2/b15-10-.
What are the key properties of 3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one?
3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one has a molecular weight of 422.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(Z)-[3-(3-nitrophenyl)pyrazol-4-ylidene]methyl]-4-sulfanyl-1,3-thiazol-2-one is sourced from PubChem (CID 135782398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).