4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid

C15H9FN2O3S — CID 5228100

IUPAC4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C15H9FN2O3S/c16-9-3-6-12-11(7-9)13(19)18(15(22)17-12)10-4-1-8(2-5-10)14(20)21/h1-7H,(H,17,22)(H,20,21)
InChIKeyKZECOOQQDDXYAN-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.89
Rot. Bonds2

About 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid

4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid (PubChem CID 5228100) has the molecular formula C15H9FN2O3S and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid
PubChem CID5228100
Molecular FormulaC15H9FN2O3S
Molecular Weight316.31 g/mol
Exact Mass316.03
IUPAC Name4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C15H9FN2O3S/c16-9-3-6-12-11(7-9)13(19)18(15(22)17-12)10-4-1-8(2-5-10)14(20)21/h1-7H,(H,17,22)(H,20,21)
InChIKeyKZECOOQQDDXYAN-UHFFFAOYSA-N
XLogP2.89
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid?
The IUPAC name of 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid (CID 5228100) is 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid.
What is the SMILES notation for 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid?
The canonical SMILES for 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid is O=C(O)c1ccc(-n2c(=S)[nH]c3ccc(F)cc3c2=O)cc1.
What is the InChIKey of 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid?
The InChIKey is KZECOOQQDDXYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O3S/c16-9-3-6-12-11(7-9)13(19)18(15(22)17-12)10-4-1-8(2-5-10)14(20)21/h1-7H,(H,17,22)(H,20,21).
What are the key properties of 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid?
4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid has a molecular weight of 316.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoic acid is sourced from PubChem (CID 5228100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).