methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate

C22H17FN2O3S — CID 170148921

IUPACmethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate
SMILESCCOc1ccc(-c2ncc(-c3cc(C(=O)OC)c4cc(F)ccc4n3)s2)cc1
InChIInChI=1S/C22H17FN2O3S/c1-3-28-15-7-4-13(5-8-15)21-24-12-20(29-21)19-11-17(22(26)27-2)16-10-14(23)6-9-18(16)25-19/h4-12H,3H2,1-2H3
InChIKeyMFBTUUSCEPJTSB-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.35
Rot. Bonds5

About methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate

methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate (PubChem CID 170148921) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate
PubChem CID170148921
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Namemethyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate
SMILESCCOc1ccc(-c2ncc(-c3cc(C(=O)OC)c4cc(F)ccc4n3)s2)cc1
InChIInChI=1S/C22H17FN2O3S/c1-3-28-15-7-4-13(5-8-15)21-24-12-20(29-21)19-11-17(22(26)27-2)16-10-14(23)6-9-18(16)25-19/h4-12H,3H2,1-2H3
InChIKeyMFBTUUSCEPJTSB-UHFFFAOYSA-N
XLogP5.35
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxyphenyl)-6-ethylquinoline-4-carboxylic acid
CID 4021744
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid
CID 156538238
methyl 6-(4-ethoxyphenyl)-4-fluoropyridine-2-carboxylate
CID 167450972
methyl 2-amino-6-fluoroquinoline-4-carboxylate
CID 84623443
6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid
CID 156802368
methyl 4-ethoxy-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 154854437
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate
CID 170148709
N-(4-ethoxyphenyl)-6-ethyl-2-phenylquinoline-4-carboxamide
CID 3898421
6-fluoro-2-[3-fluoro-4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 156547298
methyl 3-fluoro-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoate
CID 142384350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate?
The IUPAC name of methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate (CID 170148921) is methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate is CCOc1ccc(-c2ncc(-c3cc(C(=O)OC)c4cc(F)ccc4n3)s2)cc1.
What is the InChIKey of methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate?
The InChIKey is MFBTUUSCEPJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-3-28-15-7-4-13(5-8-15)21-24-12-20(29-21)19-11-17(22(26)27-2)16-10-14(23)6-9-18(16)25-19/h4-12H,3H2,1-2H3.
What are the key properties of methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate?
methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]-6-fluoroquinoline-4-carboxylate is sourced from PubChem (CID 170148921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).