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

C22H15FN2O3S — CID 58426832

IUPAC9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1ccc(C#Cc2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1
InChIInChI=1S/C22H15FN2O3S/c1-28-15-8-3-12(4-9-15)2-5-13-10-18-16(11-17(13)23)20(26)19-21(27)24-29-22(19)25(18)14-6-7-14/h3-4,8-11,14H,6-7H2,1H3,(H,24,27)
InChIKeyVTQUNLWKGGZBKC-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.79
Rot. Bonds2

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

9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 58426832) has the molecular formula C22H15FN2O3S and a molecular weight of 406.44 g/mol. Its IUPAC name is 9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID58426832
Molecular FormulaC22H15FN2O3S
Molecular Weight406.44 g/mol
Exact Mass406.08
IUPAC Name9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1ccc(C#Cc2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1
InChIInChI=1S/C22H15FN2O3S/c1-28-15-8-3-12(4-9-15)2-5-13-10-18-16(11-17(13)23)20(26)19-21(27)24-29-22(19)25(18)14-6-7-14/h3-4,8-11,14H,6-7H2,1H3,(H,24,27)
InChIKeyVTQUNLWKGGZBKC-UHFFFAOYSA-N
XLogP3.79
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-cyclopropyl-6-fluoro-7-(3-hydroxyphenyl)isothiazolo[5,4-b]quinoline-3,4(2H,9H)-dione
CID 11566845
9-cyclopropyl-6-fluoro-7-(4-hydroxyphenyl)isothiazolo[5,4-b]quinoline-3,4(2H,9H)-dione
CID 44408626
9-Cyclopropyl-6-fluoro-7-(4-hydroxy-3-methoxyphenyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 44408803
1-ethyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxamide
CID 44190926
9-Cyclopropyl-6-fluoro-7-(2-methoxyphenyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 44408631
9-Cyclopropyl-6-fluoro-7-(3-methoxyphenyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 44408782
9-Cyclopropyl-6-fluoro-7-(4-methoxyphenyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 44408789
9-Cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylphenyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 44408893
5,8-Difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 71734220
9-Cyclopropyl-7-(3-ethoxyphenyl)-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11560308
7-(1-Benzofuran-2-yl)-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11567335
9-Cyclopropyl-6-fluoro-7-[4-(trifluoromethoxy)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11590195

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 58426832) is 9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is COc1ccc(C#Cc2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1.
What is the InChIKey of 9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is VTQUNLWKGGZBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3S/c1-28-15-8-3-12(4-9-15)2-5-13-10-18-16(11-17(13)23)20(26)19-21(27)24-29-22(19)25(18)14-6-7-14/h3-4,8-11,14H,6-7H2,1H3,(H,24,27).
What are the key properties of 9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 406.44 g/mol, XLogP of 3.79, 2 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-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 58426832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).