4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile

C19H10N4O3S — CID 166234820

IUPAC4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#C/C(=C\c1cc(O)ccc1[N+](=O)[O-])c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C19H10N4O3S/c20-9-12-1-3-13(4-2-12)17-11-27-19(22-17)15(10-21)7-14-8-16(24)5-6-18(14)23(25)26/h1-8,11,24H/b15-7+
InChIKeyOWSIZGVGJQCUDI-VIZOYTHASA-N
MW374.38 g/mol
LogP4.36
Rot. Bonds4

About 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 166234820) has the molecular formula C19H10N4O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID166234820
Molecular FormulaC19H10N4O3S
Molecular Weight374.38 g/mol
Exact Mass374.05
IUPAC Name4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#C/C(=C\c1cc(O)ccc1[N+](=O)[O-])c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C19H10N4O3S/c20-9-12-1-3-13(4-2-12)17-11-27-19(22-17)15(10-21)7-14-8-16(24)5-6-18(14)23(25)26/h1-8,11,24H/b15-7+
InChIKeyOWSIZGVGJQCUDI-VIZOYTHASA-N
XLogP4.36
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 54.36
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'}

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Related Compounds

4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate
CID 7121362
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5106280
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
4-[(Z)-2-cyano-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethenyl]benzonitrile
CID 52747155
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4255074
(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856066
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enenitrile
CID 75409033
(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
CID 5335424
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 2856464
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 18864205
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 4232581

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile (CID 166234820) is 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile is N#C/C(=C\c1cc(O)ccc1[N+](=O)[O-])c1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is OWSIZGVGJQCUDI-VIZOYTHASA-N. The full InChI is InChI=1S/C19H10N4O3S/c20-9-12-1-3-13(4-2-12)17-11-27-19(22-17)15(10-21)7-14-8-16(24)5-6-18(14)23(25)26/h1-8,11,24H/b15-7+.
What are the key properties of 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 374.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-1-cyano-2-(5-hydroxy-2-nitrophenyl)ethenyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 166234820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).