(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H13N3O3S — CID 86261372

IUPAC(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H13N3O3S/c1-12-2-5-14(6-3-12)16-11-26-19(21-16)15(10-20)8-13-4-7-18(23)17(9-13)22(24)25/h2-9,11,23H,1H3/b15-8-
InChIKeyIUNZLOYGGYRNGO-NVNXTCNLSA-N
MW363.40 g/mol
LogP4.80
Rot. Bonds4

About (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 86261372) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID86261372
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC Name(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H13N3O3S/c1-12-2-5-14(6-3-12)16-11-26-19(21-16)15(10-20)8-13-4-7-18(23)17(9-13)22(24)25/h2-9,11,23H,1H3/b15-8-
InChIKeyIUNZLOYGGYRNGO-NVNXTCNLSA-N
XLogP4.80
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 86261372) is (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is IUNZLOYGGYRNGO-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H13N3O3S/c1-12-2-5-14(6-3-12)16-11-26-19(21-16)15(10-20)8-13-4-7-18(23)17(9-13)22(24)25/h2-9,11,23H,1H3/b15-8-.
What are the key properties of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 363.40 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 86261372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).