4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C23H15FN2OS2 — CID 20881340

IUPAC4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)sc(-c3ccccc3)c2n1Cc1ccccc1F
InChIInChI=1S/C23H15FN2OS2/c24-18-12-6-4-10-16(18)14-25-21-20(15-8-2-1-3-9-15)29-23(28)26(21)19-13-7-5-11-17(19)22(25)27/h1-13H,14H2
InChIKeyBGQSSKRVZHKJAY-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.90
Rot. Bonds3

About 4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 20881340) has the molecular formula C23H15FN2OS2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID20881340
Molecular FormulaC23H15FN2OS2
Molecular Weight418.52 g/mol
Exact Mass418.06
IUPAC Name4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)sc(-c3ccccc3)c2n1Cc1ccccc1F
InChIInChI=1S/C23H15FN2OS2/c24-18-12-6-4-10-16(18)14-25-21-20(15-8-2-1-3-9-15)29-23(28)26(21)19-13-7-5-11-17(19)22(25)27/h1-13H,14H2
InChIKeyBGQSSKRVZHKJAY-UHFFFAOYSA-N
XLogP5.90
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 20881340) is 4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is O=c1c2ccccc2n2c(=S)sc(-c3ccccc3)c2n1Cc1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is BGQSSKRVZHKJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2OS2/c24-18-12-6-4-10-16(18)14-25-21-20(15-8-2-1-3-9-15)29-23(28)26(21)19-13-7-5-11-17(19)22(25)27/h1-13H,14H2.
What are the key properties of 4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 418.52 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 20881340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).