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'}

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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).