ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate

C20H15ClF4N2O4S — CID 135603481

IUPACethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(/C(=C(\O)C(F)(F)F)c2nc(C)c(C)s2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C20H15ClF4N2O4S/c1-4-31-19(30)11-7-27(14-6-12(21)13(22)5-10(14)16(11)28)15(17(29)20(23,24)25)18-26-8(2)9(3)32-18/h5-7,29H,4H2,1-3H3/b17-15-
InChIKeyAQHXWYKEPAWLFZ-ICFOKQHNSA-N
MW490.86 g/mol
LogP5.38
Rot. Bonds4

About ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 135603481) has the molecular formula C20H15ClF4N2O4S and a molecular weight of 490.86 g/mol. Its IUPAC name is ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID135603481
Molecular FormulaC20H15ClF4N2O4S
Molecular Weight490.86 g/mol
Exact Mass490.04
IUPAC Nameethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(/C(=C(\O)C(F)(F)F)c2nc(C)c(C)s2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C20H15ClF4N2O4S/c1-4-31-19(30)11-7-27(14-6-12(21)13(22)5-10(14)16(11)28)15(17(29)20(23,24)25)18-26-8(2)9(3)32-18/h5-7,29H,4H2,1-3H3/b17-15-
InChIKeyAQHXWYKEPAWLFZ-ICFOKQHNSA-N
XLogP5.38
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.86
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate
CID 139224733
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate
CID 10340567
ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 10938318
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628
ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418743
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855
ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 15050584
ethyl 6-chloro-1-(5,7-dihydrofuro[3,4-b]pyrazin-3-yl)-7-fluoro-4-oxoquinoline-3-carboxylate
CID 156848080

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate (CID 135603481) is ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(/C(=C(\O)C(F)(F)F)c2nc(C)c(C)s2)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is AQHXWYKEPAWLFZ-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H15ClF4N2O4S/c1-4-31-19(30)11-7-27(14-6-12(21)13(22)5-10(14)16(11)28)15(17(29)20(23,24)25)18-26-8(2)9(3)32-18/h5-7,29H,4H2,1-3H3/b17-15-.
What are the key properties of ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 490.86 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-1-[(Z)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3,3-trifluoro-2-hydroxyprop-1-enyl]-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 135603481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).