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

C18H10N4O5S — CID 86261381

IUPAC(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H10N4O5S/c19-9-13(7-11-1-6-17(23)16(8-11)22(26)27)18-20-15(10-28-18)12-2-4-14(5-3-12)21(24)25/h1-8,10,23H/b13-7-
InChIKeyITDUWGNZUDAQFG-QPEQYQDCSA-N
MW394.37 g/mol
LogP4.40
Rot. Bonds5

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

(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 86261381) has the molecular formula C18H10N4O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID86261381
Molecular FormulaC18H10N4O5S
Molecular Weight394.37 g/mol
Exact Mass394.04
IUPAC Name(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H10N4O5S/c19-9-13(7-11-1-6-17(23)16(8-11)22(26)27)18-20-15(10-28-18)12-2-4-14(5-3-12)21(24)25/h1-8,10,23H/b13-7-
InChIKeyITDUWGNZUDAQFG-QPEQYQDCSA-N
XLogP4.40
TPSA143.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitrophenyl)-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-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 86261381) is (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is ITDUWGNZUDAQFG-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H10N4O5S/c19-9-13(7-11-1-6-17(23)16(8-11)22(26)27)18-20-15(10-28-18)12-2-4-14(5-3-12)21(24)25/h1-8,10,23H/b13-7-.
What are the key properties of (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 394.37 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-hydroxy-3-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 86261381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).