6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C23H17FN2O6S — CID 67880065

IUPAC6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCc1oc(=O)oc1CNc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)cc1
InChIInChI=1S/C23H17FN2O6S/c1-10-18(32-23(30)31-10)9-25-13-5-3-12(4-6-13)14-8-17-15(7-16(14)24)20(27)19(22(28)29)21-26(17)11(2)33-21/h3-8,11,25H,9H2,1-2H3,(H,28,29)
InChIKeyGXKZZVCEJWKAFB-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.60
Rot. Bonds5

About 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 67880065) has the molecular formula C23H17FN2O6S and a molecular weight of 468.46 g/mol. Its IUPAC name is 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID67880065
Molecular FormulaC23H17FN2O6S
Molecular Weight468.46 g/mol
Exact Mass468.08
IUPAC Name6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCc1oc(=O)oc1CNc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)cc1
InChIInChI=1S/C23H17FN2O6S/c1-10-18(32-23(30)31-10)9-25-13-5-3-12(4-6-13)14-8-17-15(7-16(14)24)20(27)19(22(28)29)21-26(17)11(2)33-21/h3-8,11,25H,9H2,1-2H3,(H,28,29)
InChIKeyGXKZZVCEJWKAFB-UHFFFAOYSA-N
XLogP4.60
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 67880065) is 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is Cc1oc(=O)oc1CNc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)cc1.
What is the InChIKey of 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is GXKZZVCEJWKAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O6S/c1-10-18(32-23(30)31-10)9-25-13-5-3-12(4-6-13)14-8-17-15(7-16(14)24)20(27)19(22(28)29)21-26(17)11(2)33-21/h3-8,11,25H,9H2,1-2H3,(H,28,29).
What are the key properties of 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 468.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]phenyl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 67880065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).