ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate

C14H11Cl2N3O3S — CID 135404771

IUPACethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1nccs1)=C(\O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2N3O3S/c1-2-22-13(21)9(7-19-14-17-3-4-23-14)12(20)8-6-18-11(16)5-10(8)15/h3-7,20H,2H2,1H3/b12-9-,19-7+
InChIKeyDFSYIRNJNPIYLD-LTNNMMOKSA-N
MW372.23 g/mol
LogP4.08
Rot. Bonds5

About ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate

ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate (PubChem CID 135404771) has the molecular formula C14H11Cl2N3O3S and a molecular weight of 372.23 g/mol. Its IUPAC name is ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate
PubChem CID135404771
Molecular FormulaC14H11Cl2N3O3S
Molecular Weight372.23 g/mol
Exact Mass370.99
IUPAC Nameethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1nccs1)=C(\O)c1cnc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl2N3O3S/c1-2-22-13(21)9(7-19-14-17-3-4-23-14)12(20)8-6-18-11(16)5-10(8)15/h3-7,20H,2H2,1H3/b12-9-,19-7+
InChIKeyDFSYIRNJNPIYLD-LTNNMMOKSA-N
XLogP4.08
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-(1,3,4-thiadiazol-2-yliminomethyl)prop-2-enoate
CID 149163245
[1-(4,6-dichloro-3-pyridinyl)-3-ethoxy-1,3-dioxopropan-2-ylidene]-dimethylazanium
CID 123453083
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 173292147
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135518665
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl (E)-3-hydroxy-2-(quinolin-5-yliminomethyl)-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135464528
2,4-dichloro-5-[(Z)-1-ethoxybut-1-enyl]pyridine
CID 144735710
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-hydroxy-2-[(E)-pyridin-2-yliminomethyl]prop-2-enoate
CID 135432260
ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 137182361
ethyl (E)-2-[(4-bromophenyl)iminomethyl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enoate
CID 135467083

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate (CID 135404771) is ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate is CCOC(=O)C(/C=N/c1nccs1)=C(\O)c1cnc(Cl)cc1Cl.
What is the InChIKey of ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate?
The InChIKey is DFSYIRNJNPIYLD-LTNNMMOKSA-N. The full InChI is InChI=1S/C14H11Cl2N3O3S/c1-2-22-13(21)9(7-19-14-17-3-4-23-14)12(20)8-6-18-11(16)5-10(8)15/h3-7,20H,2H2,1H3/b12-9-,19-7+.
What are the key properties of ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate?
ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate has a molecular weight of 372.23 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4,6-dichloro-3-pyridinyl)-3-hydroxy-2-[(E)-1,3-thiazol-2-yliminomethyl]prop-2-enoate is sourced from PubChem (CID 135404771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).