ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate

C18H15ClN4O4S — CID 16832706

IUPACethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)c(/C=N/NC(=O)c2ccc3ccccc3n2)sc1=O
InChIInChI=1S/C18H15ClN4O4S/c1-2-27-15(24)10-23-16(19)14(28-18(23)26)9-20-22-17(25)13-8-7-11-5-3-4-6-12(11)21-13/h3-9H,2,10H2,1H3,(H,22,25)/b20-9+
InChIKeyFFHJRXGEZZTLMP-AWQFTUOYSA-N
MW418.86 g/mol
LogP2.44
Rot. Bonds6

About ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate

ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate (PubChem CID 16832706) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate
PubChem CID16832706
Molecular FormulaC18H15ClN4O4S
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Nameethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(Cl)c(/C=N/NC(=O)c2ccc3ccccc3n2)sc1=O
InChIInChI=1S/C18H15ClN4O4S/c1-2-27-15(24)10-23-16(19)14(28-18(23)26)9-20-22-17(25)13-8-7-11-5-3-4-6-12(11)21-13/h3-9H,2,10H2,1H3,(H,22,25)/b20-9+
InChIKeyFFHJRXGEZZTLMP-AWQFTUOYSA-N
XLogP2.44
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_C(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate (CID 16832706) is ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate is CCOC(=O)Cn1c(Cl)c(/C=N/NC(=O)c2ccc3ccccc3n2)sc1=O.
What is the InChIKey of ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate?
The InChIKey is FFHJRXGEZZTLMP-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c1-2-27-15(24)10-23-16(19)14(28-18(23)26)9-20-22-17(25)13-8-7-11-5-3-4-6-12(11)21-13/h3-9H,2,10H2,1H3,(H,22,25)/b20-9+.
What are the key properties of ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate?
ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate has a molecular weight of 418.86 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-oxo-5-[(E)-(quinoline-2-carbonylhydrazinylidene)methyl]-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 16832706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).