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

C24H18N2OS2 — CID 20931653

IUPAC4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4ccccc4)c23)cc1
InChIInChI=1S/C24H18N2OS2/c1-16-11-13-18(14-12-16)21-22-25(15-17-7-3-2-4-8-17)23(27)19-9-5-6-10-20(19)26(22)24(28)29-21/h2-14H,15H2,1H3
InChIKeyADLRDNKJODQYKT-UHFFFAOYSA-N
MW414.56 g/mol
LogP6.07
Rot. Bonds3

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

4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 20931653) has the molecular formula C24H18N2OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID20931653
Molecular FormulaC24H18N2OS2
Molecular Weight414.56 g/mol
Exact Mass414.09
IUPAC Name4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4ccccc4)c23)cc1
InChIInChI=1S/C24H18N2OS2/c1-16-11-13-18(14-12-16)21-22-25(15-17-7-3-2-4-8-17)23(27)19-9-5-6-10-20(19)26(22)24(28)29-21/h2-14H,15H2,1H3
InChIKeyADLRDNKJODQYKT-UHFFFAOYSA-N
XLogP6.07
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 56.07
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-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 20931653) is 4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1ccc(-c2sc(=S)n3c4ccccc4c(=O)n(Cc4ccccc4)c23)cc1.
What is the InChIKey of 4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is ADLRDNKJODQYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2OS2/c1-16-11-13-18(14-12-16)21-22-25(15-17-7-3-2-4-8-17)23(27)19-9-5-6-10-20(19)26(22)24(28)29-21/h2-14H,15H2,1H3.
What are the key properties of 4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 414.56 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 20931653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).