4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C17H12N2OS2 — CID 6622992

IUPAC4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3)c12
InChIInChI=1S/C17H12N2OS2/c1-18-15-14(11-7-3-2-4-8-11)22-17(21)19(15)13-10-6-5-9-12(13)16(18)20/h2-10H,1H3
InChIKeyJELPOMCGUUOYGR-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.25
Rot. Bonds1

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

4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 6622992) has the molecular formula C17H12N2OS2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
PubChem CID6622992
Molecular FormulaC17H12N2OS2
Molecular Weight324.43 g/mol
Exact Mass324.04
IUPAC Name4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3)c12
InChIInChI=1S/C17H12N2OS2/c1-18-15-14(11-7-3-2-4-8-11)22-17(21)19(15)13-10-6-5-9-12(13)16(18)20/h2-10H,1H3
InChIKeyJELPOMCGUUOYGR-UHFFFAOYSA-N
XLogP4.25
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20931653
3-(4-chlorophenyl)-4-propan-2-yl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881304
4-[(3-methylphenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 171146045
4-[(2-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881340
3-(4-bromophenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20931661
4-[(2-chloro-6-fluorophenyl)methyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881346
4-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881352
3-(2-methylphenyl)-4-(2-phenoxyethyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 46295995
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 46295968
3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 20881306
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 171146053
4-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 22588351

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The IUPAC name of 4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 6622992) is 4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3)c12.
What is the InChIKey of 4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
The InChIKey is JELPOMCGUUOYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS2/c1-18-15-14(11-7-3-2-4-8-11)22-17(21)19(15)13-10-6-5-9-12(13)16(18)20/h2-10H,1H3.
What are the key properties of 4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?
4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 324.43 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 6622992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).