ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate

C18H18N2O3S — CID 10088750

IUPACethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(-c3cnc(C)s3)ccc2c1=O
InChIInChI=1S/C18H18N2O3S/c1-4-20-10-14(18(22)23-5-2)17(21)13-7-6-12(8-15(13)20)16-9-19-11(3)24-16/h6-10H,4-5H2,1-3H3
InChIKeyIIUCXFJSWRIXIY-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.63
Rot. Bonds4

About ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 10088750) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate
PubChem CID10088750
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(-c3cnc(C)s3)ccc2c1=O
InChIInChI=1S/C18H18N2O3S/c1-4-20-10-14(18(22)23-5-2)17(21)13-7-6-12(8-15(13)20)16-9-19-11(3)24-16/h6-10H,4-5H2,1-3H3
InChIKeyIIUCXFJSWRIXIY-UHFFFAOYSA-N
XLogP3.63
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-ethyl-7-(3-methyl-4-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 13402590
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 1-ethyl-4-oxo-7-piperazin-1-yl-1,6-naphthyridine-3-carboxylate
CID 12804052
ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418149
ethyl 7-(4-benzylpiperazin-1-yl)-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylate
CID 12804054
ethyl 6-aminooxy-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90120654
ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate
CID 59415736
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 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418155
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
(6-ethoxycarbonyl-8-ethyl-5-oxo-1,8-naphthyridin-3-yl)boronic acid
CID 140944007
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate (CID 10088750) is ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(-c3cnc(C)s3)ccc2c1=O.
What is the InChIKey of ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is IIUCXFJSWRIXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-4-20-10-14(18(22)23-5-2)17(21)13-7-6-12(8-15(13)20)16-9-19-11(3)24-16/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10088750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).