ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate

C23H19ClN2O3S — CID 15050584

IUPACethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(-c3nc(-c4ccccc4)cs3)c(Cl)cc2c1=O
InChIInChI=1S/C23H19ClN2O3S/c1-3-26-12-17(23(28)29-4-2)21(27)16-10-18(24)15(11-20(16)26)22-25-19(13-30-22)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
InChIKeyNKINPTLSOKUROY-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.64
Rot. Bonds5

About ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate

ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate (PubChem CID 15050584) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate
PubChem CID15050584
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Nameethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(-c3nc(-c4ccccc4)cs3)c(Cl)cc2c1=O
InChIInChI=1S/C23H19ClN2O3S/c1-3-26-12-17(23(28)29-4-2)21(27)16-10-18(24)15(11-20(16)26)22-25-19(13-30-22)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
InChIKeyNKINPTLSOKUROY-UHFFFAOYSA-N
XLogP5.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
ethyl 1-ethyl-7-methyl-4-oxo-6-phenyl-1,8-naphthyridine-3-carboxylate
CID 15414746
6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane
CID 163541939
ethyl 7-chloro-1-ethyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylate
CID 141190210
N,1-diethyl-6-[6-(ethylcarbamoylamino)-4-(4-phenyl-1,3-thiazol-2-yl)-3-pyridinyl]-4-oxoquinoline-3-carboxamide
CID 59415831
ethyl 7-chloro-1-ethyl-6-morpholin-4-yl-4-oxoquinoline-3-carboxylate
CID 141190183
1-ethyl-6-fluoro-4-oxo-N-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxamide
CID 39850819
ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate
CID 10088750
ethyl 1-ethyl-7-(3-methyl-4-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 13402590
ethyl 1-ethyl-4-oxo-6-[(2-phenoxyacetyl)amino]quinoline-3-carboxylate
CID 39851086
ethyl 7-(4-benzylpiperazin-1-yl)-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylate
CID 12804054
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate (CID 15050584) is ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(-c3nc(-c4ccccc4)cs3)c(Cl)cc2c1=O.
What is the InChIKey of ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate?
The InChIKey is NKINPTLSOKUROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-3-26-12-17(23(28)29-4-2)21(27)16-10-18(24)15(11-20(16)26)22-25-19(13-30-22)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3.
What are the key properties of ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate?
ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate has a molecular weight of 438.94 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate is sourced from PubChem (CID 15050584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).