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

C14H11N3O4S — CID 136822231

IUPAC(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H11N3O4S/c1-8-7-22-14(16-8)10(6-15)3-9-4-11(17(19)20)13(18)12(5-9)21-2/h3-5,7,18H,1-2H3/b10-3-
InChIKeyPEUMUHQZSFGYRB-KMKOMSMNSA-N
MW317.33 g/mol
LogP3.14
Rot. Bonds4

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

(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 136822231) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID136822231
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H11N3O4S/c1-8-7-22-14(16-8)10(6-15)3-9-4-11(17(19)20)13(18)12(5-9)21-2/h3-5,7,18H,1-2H3/b10-3-
InChIKeyPEUMUHQZSFGYRB-KMKOMSMNSA-N
XLogP3.14
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.14
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

(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 86261470
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5106280
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3591574
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136781803
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 4232581
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136781756
4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7157952
4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7459825
4-[2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7157957
(Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532036
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 2856464

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 136822231) is (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is PEUMUHQZSFGYRB-KMKOMSMNSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-8-7-22-14(16-8)10(6-15)3-9-4-11(17(19)20)13(18)12(5-9)21-2/h3-5,7,18H,1-2H3/b10-3-.
What are the key properties of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 317.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 136822231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).