4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione

C19H13N5O3S2 — CID 123614397

IUPAC4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C=Nn2c(O)csc2=S)cc1
InChIInChI=1S/C19H13N5O3S2/c25-17-12-29-19(28)23(17)20-10-14-11-22(15-4-2-1-3-5-15)21-18(14)13-6-8-16(9-7-13)24(26)27/h1-12,25H
InChIKeyXDQSGJLJXGVZRI-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.63
Rot. Bonds5

About 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione

4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione (PubChem CID 123614397) has the molecular formula C19H13N5O3S2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione
PubChem CID123614397
Molecular FormulaC19H13N5O3S2
Molecular Weight423.48 g/mol
Exact Mass423.05
IUPAC Name4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C=Nn2c(O)csc2=S)cc1
InChIInChI=1S/C19H13N5O3S2/c25-17-12-29-19(28)23(17)20-10-14-11-22(15-4-2-1-3-5-15)21-18(14)13-6-8-16(9-7-13)24(26)27/h1-12,25H
InChIKeyXDQSGJLJXGVZRI-UHFFFAOYSA-N
XLogP4.63
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile
CID 71602917
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
(Z)-N-morpholin-4-yl-1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methanimine
CID 6162232
3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-nitrophenyl)-N-propan-2-yl-1,3-thiazol-2-imine
CID 2477139
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
(E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135534095
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(2-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile
CID 71602916
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione (CID 123614397) is 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C=Nn2c(O)csc2=S)cc1.
What is the InChIKey of 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione?
The InChIKey is XDQSGJLJXGVZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S2/c25-17-12-29-19(28)23(17)20-10-14-11-22(15-4-2-1-3-5-15)21-18(14)13-6-8-16(9-7-13)24(26)27/h1-12,25H.
What are the key properties of 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione?
4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione has a molecular weight of 423.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-thiazole-2-thione is sourced from PubChem (CID 123614397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).