7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C17H11FN2O3S — CID 67880098

IUPAC7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESNc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3CS2)cc1
InChIInChI=1S/C17H11FN2O3S/c18-12-5-11-13(6-10(12)8-1-3-9(19)4-2-8)20-7-24-16(20)14(15(11)21)17(22)23/h1-6H,7,19H2,(H,22,23)
InChIKeyUENDMKNDDQEVFU-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.15
Rot. Bonds2

About 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 67880098) has the molecular formula C17H11FN2O3S and a molecular weight of 342.35 g/mol. Its IUPAC name is 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID67880098
Molecular FormulaC17H11FN2O3S
Molecular Weight342.35 g/mol
Exact Mass342.05
IUPAC Name7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESNc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3CS2)cc1
InChIInChI=1S/C17H11FN2O3S/c18-12-5-11-13(6-10(12)8-1-3-9(19)4-2-8)20-7-24-16(20)14(15(11)21)17(22)23/h1-6H,7,19H2,(H,22,23)
InChIKeyUENDMKNDDQEVFU-UHFFFAOYSA-N
XLogP3.15
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-fluoro-4-oxo-7-phenyl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 67880068
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574694
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574757
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574571
6-fluoro-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574370
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
4-(4-aminophenyl)-3-fluorobenzoic acid
CID 166791377
1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71588148
7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 73013495
ethyl 6,7,8-trifluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 11723198
6-nitro-4-oxo-7-(4-piperidin-1-ylpiperidin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574320
1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid
CID 71588144

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 67880098) is 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is Nc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3CS2)cc1.
What is the InChIKey of 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is UENDMKNDDQEVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O3S/c18-12-5-11-13(6-10(12)8-1-3-9(19)4-2-8)20-7-24-16(20)14(15(11)21)17(22)23/h1-6H,7,19H2,(H,22,23).
What are the key properties of 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 67880098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).