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

C26H22N2OS2 — CID 2138092

IUPAC4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccc(C)c(Cn2c(=O)c3ccccc3n3c(=S)sc(-c4ccccc4C)c23)c1
InChIInChI=1S/C26H22N2OS2/c1-16-12-13-17(2)19(14-16)15-27-24-23(20-9-5-4-8-18(20)3)31-26(30)28(24)22-11-7-6-10-21(22)25(27)29/h4-14H,15H2,1-3H3
InChIKeyCVUXEITXEHWCJQ-UHFFFAOYSA-N
MW442.61 g/mol
LogP6.69
Rot. Bonds3

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

4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 2138092) has the molecular formula C26H22N2OS2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID2138092
Molecular FormulaC26H22N2OS2
Molecular Weight442.61 g/mol
Exact Mass442.12
IUPAC Name4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCc1ccc(C)c(Cn2c(=O)c3ccccc3n3c(=S)sc(-c4ccccc4C)c23)c1
InChIInChI=1S/C26H22N2OS2/c1-16-12-13-17(2)19(14-16)15-27-24-23(20-9-5-4-8-18(20)3)31-26(30)28(24)22-11-7-6-10-21(22)25(27)29/h4-14H,15H2,1-3H3
InChIKeyCVUXEITXEHWCJQ-UHFFFAOYSA-N
XLogP6.69
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 56.69
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-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 2138092) is 4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1ccc(C)c(Cn2c(=O)c3ccccc3n3c(=S)sc(-c4ccccc4C)c23)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is CVUXEITXEHWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2OS2/c1-16-12-13-17(2)19(14-16)15-27-24-23(20-9-5-4-8-18(20)3)31-26(30)28(24)22-11-7-6-10-21(22)25(27)29/h4-14H,15H2,1-3H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 442.61 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 2138092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).