(E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid

C17H14ClNO3S2 — CID 135464266

IUPAC(E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid
SMILESCCOC(=O)/C(C(=S)S)=C(\O)c1ccc(-c2ccncc2)cc1Cl
InChIInChI=1S/C17H14ClNO3S2/c1-2-22-16(21)14(17(23)24)15(20)12-4-3-11(9-13(12)18)10-5-7-19-8-6-10/h3-9,20H,2H2,1H3,(H,23,24)/b15-14+
InChIKeyFQWYBORNNDOBEB-CCEZHUSRSA-N
MW379.89 g/mol
LogP4.49
Rot. Bonds5

About (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid

(E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid (PubChem CID 135464266) has the molecular formula C17H14ClNO3S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid
PubChem CID135464266
Molecular FormulaC17H14ClNO3S2
Molecular Weight379.89 g/mol
Exact Mass379.01
IUPAC Name(E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid
SMILESCCOC(=O)/C(C(=S)S)=C(\O)c1ccc(-c2ccncc2)cc1Cl
InChIInChI=1S/C17H14ClNO3S2/c1-2-22-16(21)14(17(23)24)15(20)12-4-3-11(9-13(12)18)10-5-7-19-8-6-10/h3-9,20H,2H2,1H3,(H,23,24)/b15-14+
InChIKeyFQWYBORNNDOBEB-CCEZHUSRSA-N
XLogP4.49
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid 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 (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid?
The IUPAC name of (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid (CID 135464266) is (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid.
What is the SMILES notation for (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid?
The canonical SMILES for (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid is CCOC(=O)/C(C(=S)S)=C(\O)c1ccc(-c2ccncc2)cc1Cl.
What is the InChIKey of (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid?
The InChIKey is FQWYBORNNDOBEB-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H14ClNO3S2/c1-2-22-16(21)14(17(23)24)15(20)12-4-3-11(9-13(12)18)10-5-7-19-8-6-10/h3-9,20H,2H2,1H3,(H,23,24)/b15-14+.
What are the key properties of (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid?
(E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid has a molecular weight of 379.89 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-pyridin-4-ylphenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enedithioic acid is sourced from PubChem (CID 135464266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).