[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate

C22H16F2N2O3S — CID 46696939

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
SMILESCc1nc2cc(F)ccc2cc1C(=O)OCc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C22H16F2N2O3S/c1-13-19(8-14-2-3-16(24)9-20(14)25-13)22(27)29-10-17-12-30-21(26-17)11-28-18-6-4-15(23)5-7-18/h2-9,12H,10-11H2,1H3
InChIKeySITGSHFLAKTPHO-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.21
Rot. Bonds6

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate (PubChem CID 46696939) has the molecular formula C22H16F2N2O3S and a molecular weight of 426.44 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
PubChem CID46696939
Molecular FormulaC22H16F2N2O3S
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
SMILESCc1nc2cc(F)ccc2cc1C(=O)OCc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C22H16F2N2O3S/c1-13-19(8-14-2-3-16(24)9-20(14)25-13)22(27)29-10-17-12-30-21(26-17)11-28-18-6-4-15(23)5-7-18/h2-9,12H,10-11H2,1H3
InChIKeySITGSHFLAKTPHO-UHFFFAOYSA-N
XLogP5.21
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062754
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 16605270
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 46661019
(2-phenyl-1,3-oxazol-4-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 36757589
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-fluorophenyl)acetate
CID 55422373
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 36757641
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55424099
methyl 4-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate
CID 16625207
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16567114
[2-(2,4-difluorophenyl)-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 24572580
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 55418752
4-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 52554108

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate (CID 46696939) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate is Cc1nc2cc(F)ccc2cc1C(=O)OCc1csc(COc2ccc(F)cc2)n1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate?
The InChIKey is SITGSHFLAKTPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3S/c1-13-19(8-14-2-3-16(24)9-20(14)25-13)22(27)29-10-17-12-30-21(26-17)11-28-18-6-4-15(23)5-7-18/h2-9,12H,10-11H2,1H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 46696939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).