1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid

C21H17F2NO7S — CID 15670799

IUPAC1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)c1c(=O)c2cc(F)c(C3(C(=O)O)CC3)c(F)c2n2c(COC(C)=O)csc12
InChIInChI=1S/C21H17F2NO7S/c1-3-30-19(27)13-17(26)11-6-12(22)14(21(4-5-21)20(28)29)15(23)16(11)24-10(7-31-9(2)25)8-32-18(13)24/h6,8H,3-5,7H2,1-2H3,(H,28,29)
InChIKeyFIAVUFSKONTTSK-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.15
Rot. Bonds6

About 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid

1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid (PubChem CID 15670799) has the molecular formula C21H17F2NO7S and a molecular weight of 465.43 g/mol. Its IUPAC name is 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid
PubChem CID15670799
Molecular FormulaC21H17F2NO7S
Molecular Weight465.43 g/mol
Exact Mass465.07
IUPAC Name1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)c1c(=O)c2cc(F)c(C3(C(=O)O)CC3)c(F)c2n2c(COC(C)=O)csc12
InChIInChI=1S/C21H17F2NO7S/c1-3-30-19(27)13-17(26)11-6-12(22)14(21(4-5-21)20(28)29)15(23)16(11)24-10(7-31-9(2)25)8-32-18(13)24/h6,8H,3-5,7H2,1-2H3,(H,28,29)
InChIKeyFIAVUFSKONTTSK-UHFFFAOYSA-N
XLogP3.15
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

ethyl 1-(acetyloxymethyl)-7,9-difluoro-5-oxo-8-[1-(phenylmethoxycarbonylamino)cyclopropyl]-[1,3]thiazolo[3,2-a]quinoline-4-carboxylate
CID 15670800
ethyl 9,10-difluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaene-5-carboxylate
CID 19777242
ethyl 6,7,8-trifluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 11723198
ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate
CID 19841300
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648337
1,2-diethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 23043249
ethyl 6,8-difluoro-1-methyl-7-morpholin-4-yl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648335
1-cyclopropyl-2-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 142633412
ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-2-[(S)-methylsulfinyl]-4-oxoquinoline-3-carboxylate
CID 129364582
ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 67801716
ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
CID 139603816

Frequently Asked Questions

What is the IUPAC name of 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid (CID 15670799) is 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid is CCOC(=O)c1c(=O)c2cc(F)c(C3(C(=O)O)CC3)c(F)c2n2c(COC(C)=O)csc12.
What is the InChIKey of 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid?
The InChIKey is FIAVUFSKONTTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO7S/c1-3-30-19(27)13-17(26)11-6-12(22)14(21(4-5-21)20(28)29)15(23)16(11)24-10(7-31-9(2)25)8-32-18(13)24/h6,8H,3-5,7H2,1-2H3,(H,28,29).
What are the key properties of 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid?
1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid has a molecular weight of 465.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(acetyloxymethyl)-4-ethoxycarbonyl-7,9-difluoro-5-oxo-[1,3]thiazolo[3,2-a]quinolin-8-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 15670799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).