(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C20H15N3O4S — CID 136781756

IUPAC(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H15N3O4S/c1-2-27-18-10-13(9-17(19(18)24)23(25)26)8-15(11-21)20-22-16(12-28-20)14-6-4-3-5-7-14/h3-10,12,24H,2H2,1H3/b15-8-
InChIKeyKBOYWCFIVDIRED-NVNXTCNLSA-N
MW393.42 g/mol
LogP4.89
Rot. Bonds6

About (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 136781756) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID136781756
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H15N3O4S/c1-2-27-18-10-13(9-17(19(18)24)23(25)26)8-15(11-21)20-22-16(12-28-20)14-6-4-3-5-7-14/h3-10,12,24H,2H2,1H3/b15-8-
InChIKeyKBOYWCFIVDIRED-NVNXTCNLSA-N
XLogP4.89
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-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

Related Compounds

(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110533967
(Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532036
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 4232581
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3591574
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5106280
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135534111
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 86261470
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 110530286
4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7459825
3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5085046
4-[2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7157957

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 136781756) is (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is KBOYWCFIVDIRED-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-2-27-18-10-13(9-17(19(18)24)23(25)26)8-15(11-21)20-22-16(12-28-20)14-6-4-3-5-7-14/h3-10,12,24H,2H2,1H3/b15-8-.
What are the key properties of (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 393.42 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 136781756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).