9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C21H17FN2O5S — CID 11633309

IUPAC9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1cc(-c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)ccc1O
InChIInChI=1S/C21H17FN2O5S/c1-28-14-7-9(3-6-13(14)25)15-12(22)8-11-17(19(15)29-2)24(10-4-5-10)21-16(18(11)26)20(27)23-30-21/h3,6-8,10,25H,4-5H2,1-2H3,(H,23,27)
InChIKeyHEACTVVOHWSEHT-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.77
Rot. Bonds4

About 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 11633309) has the molecular formula C21H17FN2O5S and a molecular weight of 428.44 g/mol. Its IUPAC name is 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID11633309
Molecular FormulaC21H17FN2O5S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1cc(-c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)ccc1O
InChIInChI=1S/C21H17FN2O5S/c1-28-14-7-9(3-6-13(14)25)15-12(22)8-11-17(19(15)29-2)24(10-4-5-10)21-16(18(11)26)20(27)23-30-21/h3,6-8,10,25H,4-5H2,1-2H3,(H,23,27)
InChIKeyHEACTVVOHWSEHT-UHFFFAOYSA-N
XLogP3.77
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 11633309) is 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is COc1cc(-c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)ccc1O.
What is the InChIKey of 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is HEACTVVOHWSEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O5S/c1-28-14-7-9(3-6-13(14)25)15-12(22)8-11-17(19(15)29-2)24(10-4-5-10)21-16(18(11)26)20(27)23-30-21/h3,6-8,10,25H,4-5H2,1-2H3,(H,23,27).
What are the key properties of 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 428.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 11633309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).