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Rufloxacin

C17H18FN3O3S — CID 4979271

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESC[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2SCC4)CC1
InChIInChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)
InChIKeyNJCJBUHJQLFDSW-UHFFFAOYSA-N
MW363.41 g/mol
LogP-1.06
Rot. Bonds2

About Rufloxacin

Rufloxacin (PubChem CID 4979271) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

Molecular Properties

Compound NameRufloxacin
PubChem CID4979271
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESC[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2SCC4)CC1
InChIInChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)
InChIKeyNJCJBUHJQLFDSW-UHFFFAOYSA-N
XLogP-1.06
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 6919009
CID 6919009
CID 6919051
CID 6919051
1-Ethyl-6,8-difluoro-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate
CID 74685900
10-[(3S)-3-aminopyrrolidin-1-yl]-11-fluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;hydrochloride
CID 45263665
6-(1,4-Diazepan-1-yl)-7-fluoro-3-methyl-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 19850097
7-Fluoro-3-methyl-10-oxo-6-piperazin-1-yl-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 19850098
7-Fluoro-3-methyl-10-oxo-6-pyrrolidin-1-yl-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 19850099

Frequently Asked Questions

What is the IUPAC name of Rufloxacin?
The IUPAC name of Rufloxacin (CID 4979271) is 7-fluoro-6-(4-methylpiperazin-4-ium-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.
What is the SMILES notation for Rufloxacin?
The canonical SMILES for Rufloxacin is C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2SCC4)CC1.
What is the InChIKey of Rufloxacin?
The InChIKey is NJCJBUHJQLFDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24).
What are the key properties of Rufloxacin?
Rufloxacin has a molecular weight of 363.41 g/mol, XLogP of -1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Rufloxacin is sourced from PubChem (CID 4979271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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