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

C21H17FN2O4S — CID 11996958

IUPAC9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(-c2ccc(CO)cc2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C21H17FN2O4S/c1-28-19-15(11-4-2-10(9-25)3-5-11)14(22)8-13-17(19)24(12-6-7-12)21-16(18(13)26)20(27)23-29-21/h2-5,8,12,25H,6-7,9H2,1H3,(H,23,27)
InChIKeySDSLQQOFGCONBR-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.55
Rot. Bonds4

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

9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 11996958) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID11996958
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(-c2ccc(CO)cc2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIInChI=1S/C21H17FN2O4S/c1-28-19-15(11-4-2-10(9-25)3-5-11)14(22)8-13-17(19)24(12-6-7-12)21-16(18(13)26)20(27)23-29-21/h2-5,8,12,25H,6-7,9H2,1H3,(H,23,27)
InChIKeySDSLQQOFGCONBR-UHFFFAOYSA-N
XLogP3.55
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 11996958) is 9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is COc1c(-c2ccc(CO)cc2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12.
What is the InChIKey of 9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is SDSLQQOFGCONBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-28-19-15(11-4-2-10(9-25)3-5-11)14(22)8-13-17(19)24(12-6-7-12)21-16(18(13)26)20(27)23-29-21/h2-5,8,12,25H,6-7,9H2,1H3,(H,23,27).
What are the key properties of 9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 412.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)phenyl]-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 11996958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).