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

C21H15FN2O3S — CID 58426901

IUPAC9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESO=C(Cc1ccccc1)c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1
InChIInChI=1S/C21H15FN2O3S/c22-15-9-14-16(10-13(15)17(25)8-11-4-2-1-3-5-11)24(12-6-7-12)21-18(19(14)26)20(27)23-28-21/h1-5,9-10,12H,6-8H2,(H,23,27)
InChIKeyMHDDFGSJQIPCEQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.80
Rot. Bonds4

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

9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 58426901) has the molecular formula C21H15FN2O3S and a molecular weight of 394.43 g/mol. Its IUPAC name is 9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID58426901
Molecular FormulaC21H15FN2O3S
Molecular Weight394.43 g/mol
Exact Mass394.08
IUPAC Name9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESO=C(Cc1ccccc1)c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1
InChIInChI=1S/C21H15FN2O3S/c22-15-9-14-16(10-13(15)17(25)8-11-4-2-1-3-5-11)24(12-6-7-12)21-18(19(14)26)20(27)23-28-21/h1-5,9-10,12H,6-8H2,(H,23,27)
InChIKeyMHDDFGSJQIPCEQ-UHFFFAOYSA-N
XLogP3.80
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-cyclopropyl-6,7-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 14668979
3-amino-N-[(2E,4E,6Z)-5-(9-cyclopropyl-6-fluoro-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)octa-2,4,6-trien-2-yl]propanamide
CID 143007695
7-[4-(2-amino-3-hydroxypropyl)phenyl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426840
9-cyclopropyl-6-fluoro-7-[1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 159035467
7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 91070208
9-cyclopropyl-7-(diazepin-1-yl)-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 19981974
9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426798
9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426832
9-cyclopropyl-6-fluoro-7-(2-methoxy-4-methylphenyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426801
N-[1-(9-cyclopropyl-6-fluoro-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)azetidin-3-yl]-N-ethyl-2,2,2-trifluoroacetamide
CID 10389972
N-[1-(9-cyclopropyl-6-fluoro-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)azetidin-3-yl]-2,2,2-trifluoro-N-methylacetamide
CID 10027065
9-cyclopropyl-6-fluoro-7-(1H-indol-5-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11531250

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 58426901) is 9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is O=C(Cc1ccccc1)c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1.
What is the InChIKey of 9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is MHDDFGSJQIPCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S/c22-15-9-14-16(10-13(15)17(25)8-11-4-2-1-3-5-11)24(12-6-7-12)21-18(19(14)26)20(27)23-28-21/h1-5,9-10,12H,6-8H2,(H,23,27).
What are the key properties of 9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 394.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 58426901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).