7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid

C18H18FN3O3S — CID 3069134

IUPAC7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
SMILESCc1csc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)cc3n12
InChIInChI=1S/C18H18FN3O3S/c1-10-9-26-17-15(18(24)25)16(23)11-7-12(19)14(8-13(11)22(10)17)21-5-3-20(2)4-6-21/h7-9H,3-6H2,1-2H3,(H,24,25)
InChIKeyNEYPCNWFNXGBEN-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.41
Rot. Bonds2

About 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid

7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid (PubChem CID 3069134) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
PubChem CID3069134
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
SMILESCc1csc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)cc3n12
InChIInChI=1S/C18H18FN3O3S/c1-10-9-26-17-15(18(24)25)16(23)11-7-12(19)14(8-13(11)22(10)17)21-5-3-20(2)4-6-21/h7-9H,3-6H2,1-2H3,(H,24,25)
InChIKeyNEYPCNWFNXGBEN-UHFFFAOYSA-N
XLogP2.41
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
The IUPAC name of 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid (CID 3069134) is 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid.
What is the SMILES notation for 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
The canonical SMILES for 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid is Cc1csc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)cc3n12.
What is the InChIKey of 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
The InChIKey is NEYPCNWFNXGBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-10-9-26-17-15(18(24)25)16(23)11-7-12(19)14(8-13(11)22(10)17)21-5-3-20(2)4-6-21/h7-9H,3-6H2,1-2H3,(H,24,25).
What are the key properties of 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid?
7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid is sourced from PubChem (CID 3069134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).