(7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate

C13H7F2NO4S — CID 70284934

IUPAC(7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate
SMILESCc1csc2c(OC(=O)O)c(=O)c3cc(F)c(F)cc3n12
InChIInChI=1S/C13H7F2NO4S/c1-5-4-21-12-11(20-13(18)19)10(17)6-2-7(14)8(15)3-9(6)16(5)12/h2-4H,1H3,(H,18,19)
InChIKeySPUGJCIZUOTREB-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.16
Rot. Bonds1

About (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate

(7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate (PubChem CID 70284934) has the molecular formula C13H7F2NO4S and a molecular weight of 311.27 g/mol. Its IUPAC name is (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate
PubChem CID70284934
Molecular FormulaC13H7F2NO4S
Molecular Weight311.27 g/mol
Exact Mass311.01
IUPAC Name(7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate
SMILESCc1csc2c(OC(=O)O)c(=O)c3cc(F)c(F)cc3n12
InChIInChI=1S/C13H7F2NO4S/c1-5-4-21-12-11(20-13(18)19)10(17)6-2-7(14)8(15)3-9(6)16(5)12/h2-4H,1H3,(H,18,19)
InChIKeySPUGJCIZUOTREB-UHFFFAOYSA-N
XLogP3.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(14-cyclopropylimino-9,10-difluoro-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl) hydrogen carbonate
CID 67799967
[10-(1-amino-7-methyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-9-fluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl] hydrogen carbonate
CID 70283683
[6,7-difluoro-1-(2-fluoroethyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87957353
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
[5-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate
CID 70281130
6,7-difluoro-1-(2-methylcyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 139655183
[10-[1-(aminomethyl)-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-9-fluoro-14-methylimino-6-oxo-3-thia-13-azatetracyclo[9.2.1.04,13.07,12]tetradeca-1,4,7,9,11-pentaen-5-yl] hydrogen carbonate
CID 70280784
3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
[5-[7a-(aminomethyl)-3,3a-dihydro-1H-isoindol-2-yl]-6-fluoro-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaen-10-yl] hydrogen carbonate
CID 70346380
2-[(1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonyl)amino]acetic acid
CID 23117845
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
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

Frequently Asked Questions

What is the IUPAC name of (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate?
The IUPAC name of (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate (CID 70284934) is (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate.
What is the SMILES notation for (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate?
The canonical SMILES for (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate is Cc1csc2c(OC(=O)O)c(=O)c3cc(F)c(F)cc3n12.
What is the InChIKey of (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate?
The InChIKey is SPUGJCIZUOTREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO4S/c1-5-4-21-12-11(20-13(18)19)10(17)6-2-7(14)8(15)3-9(6)16(5)12/h2-4H,1H3,(H,18,19).
What are the key properties of (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate?
(7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate has a molecular weight of 311.27 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-difluoro-1-methyl-5-oxo-[1,3]thiazolo[3,2-a]quinolin-4-yl) hydrogen carbonate is sourced from PubChem (CID 70284934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).