(E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile

C14H11N3O3S — CID 136777116

IUPAC(E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2ccc(O)c([N+](=O)[O-])c2)sc1C
InChIInChI=1S/C14H11N3O3S/c1-8-9(2)21-14(16-8)11(7-15)5-10-3-4-13(18)12(6-10)17(19)20/h3-6,18H,1-2H3/b11-5+
InChIKeyCELNQNCEZDDELC-VZUCSPMQSA-N
MW301.33 g/mol
LogP3.44
Rot. Bonds3

About (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile

(E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (PubChem CID 136777116) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
PubChem CID136777116
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name(E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2ccc(O)c([N+](=O)[O-])c2)sc1C
InChIInChI=1S/C14H11N3O3S/c1-8-9(2)21-14(16-8)11(7-15)5-10-3-4-13(18)12(6-10)17(19)20/h3-6,18H,1-2H3/b11-5+
InChIKeyCELNQNCEZDDELC-VZUCSPMQSA-N
XLogP3.44
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile (CID 136777116) is (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is Cc1nc(/C(C#N)=C/c2ccc(O)c([N+](=O)[O-])c2)sc1C.
What is the InChIKey of (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is CELNQNCEZDDELC-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8-9(2)21-14(16-8)11(7-15)5-10-3-4-13(18)12(6-10)17(19)20/h3-6,18H,1-2H3/b11-5+.
What are the key properties of (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile?
(E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 301.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 136777116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).