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

C24H17FN2OS2 — CID 22588351

IUPAC4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1cccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4cccc(F)c4)c23)c1
InChIInChI=1S/C24H17FN2OS2/c1-15-6-4-8-17(12-15)21-22-26(14-16-7-5-9-18(25)13-16)23(28)19-10-2-3-11-20(19)27(22)24(29)30-21/h2-13H,14H2,1H3
InChIKeyHGLJOKVIFXVGLS-UHFFFAOYSA-N
MW432.55 g/mol
LogP6.21
Rot. Bonds3

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

4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 22588351) has the molecular formula C24H17FN2OS2 and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID22588351
Molecular FormulaC24H17FN2OS2
Molecular Weight432.55 g/mol
Exact Mass432.08
IUPAC Name4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1cccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4cccc(F)c4)c23)c1
InChIInChI=1S/C24H17FN2OS2/c1-15-6-4-8-17(12-15)21-22-26(14-16-7-5-9-18(25)13-16)23(28)19-10-2-3-11-20(19)27(22)24(29)30-21/h2-13H,14H2,1H3
InChIKeyHGLJOKVIFXVGLS-UHFFFAOYSA-N
XLogP6.21
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 56.21
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-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 22588351) is 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1cccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4cccc(F)c4)c23)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is HGLJOKVIFXVGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2OS2/c1-15-6-4-8-17(12-15)21-22-26(14-16-7-5-9-18(25)13-16)23(28)19-10-2-3-11-20(19)27(22)24(29)30-21/h2-13H,14H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 432.55 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 22588351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).