methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate

C19H14N2O5S — CID 135811975

IUPACmethyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14N2O5S/c1-26-19(23)14(9-12-7-8-17(22)16(10-12)21(24)25)18-20-15(11-27-18)13-5-3-2-4-6-13/h2-11,22H,1H3/b14-9-
InChIKeyZKXGRWFCSXSPJL-ZROIWOOFSA-N
MW382.40 g/mol
LogP4.14
Rot. Bonds5

About methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate

methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 135811975) has the molecular formula C19H14N2O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate
PubChem CID135811975
Molecular FormulaC19H14N2O5S
Molecular Weight382.40 g/mol
Exact Mass382.06
IUPAC Namemethyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14N2O5S/c1-26-19(23)14(9-12-7-8-17(22)16(10-12)21(24)25)18-20-15(11-27-18)13-5-3-2-4-6-13/h2-11,22H,1H3/b14-9-
InChIKeyZKXGRWFCSXSPJL-ZROIWOOFSA-N
XLogP4.14
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate 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

3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 2856464
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110533967
(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136781756
(Z)-3-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532036
4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-nitrophenol
CID 136732948
4-[2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7157957
4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7459825
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
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727476

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate (CID 135811975) is methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate is COC(=O)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate?
The InChIKey is ZKXGRWFCSXSPJL-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H14N2O5S/c1-26-19(23)14(9-12-7-8-17(22)16(10-12)21(24)25)18-20-15(11-27-18)13-5-3-2-4-6-13/h2-11,22H,1H3/b14-9-.
What are the key properties of methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate?
methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 382.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-hydroxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 135811975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).