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

C23H14ClFN2OS2 — CID 20881306

IUPAC3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c2n1Cc1ccccc1F
InChIInChI=1S/C23H14ClFN2OS2/c24-16-11-9-14(10-12-16)20-21-26(13-15-5-1-3-7-18(15)25)22(28)17-6-2-4-8-19(17)27(21)23(29)30-20/h1-12H,13H2
InChIKeyKWORLKAZUGBZEY-UHFFFAOYSA-N
MW452.96 g/mol
LogP6.55
Rot. Bonds3

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

3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 20881306) has the molecular formula C23H14ClFN2OS2 and a molecular weight of 452.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID20881306
Molecular FormulaC23H14ClFN2OS2
Molecular Weight452.96 g/mol
Exact Mass452.02
IUPAC Name3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c2n1Cc1ccccc1F
InChIInChI=1S/C23H14ClFN2OS2/c24-16-11-9-14(10-12-16)20-21-26(13-15-5-1-3-7-18(15)25)22(28)17-6-2-4-8-19(17)27(21)23(29)30-20/h1-12H,13H2
InChIKeyKWORLKAZUGBZEY-UHFFFAOYSA-N
XLogP6.55
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 56.55
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 3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 20881306) is 3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is O=c1c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c2n1Cc1ccccc1F.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is KWORLKAZUGBZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2OS2/c24-16-11-9-14(10-12-16)20-21-26(13-15-5-1-3-7-18(15)25)22(28)17-6-2-4-8-19(17)27(21)23(29)30-20/h1-12H,13H2.
What are the key properties of 3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 452.96 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 20881306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).