2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one

C17H12N4O2S — CID 11198467

IUPAC2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C17H12N4O2S/c1-10-18-14-8-3-2-7-13(14)16(22)21(10)12-6-4-5-11(9-12)15-19-20-17(24)23-15/h2-9H,1H3,(H,20,24)
InChIKeyWRBPJQCWOPMSMZ-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.41
Rot. Bonds2

About 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one

2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one (PubChem CID 11198467) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one
PubChem CID11198467
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C17H12N4O2S/c1-10-18-14-8-3-2-7-13(14)16(22)21(10)12-6-4-5-11(9-12)15-19-20-17(24)23-15/h2-9H,1H3,(H,20,24)
InChIKeyWRBPJQCWOPMSMZ-UHFFFAOYSA-N
XLogP3.41
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)phenyl]-2-methylquinazolin-4-one
CID 3031710
5-(3-phenylphenyl)-3H-1,3,4-oxadiazole-2-thione
CID 12602645
2-methyl-3,6-diphenylquinazolin-4-one
CID 155516068
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247655
6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one
CID 82419820
CID 174118953
CID 174118953
ethyl N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]carbamate
CID 124926423
ethane;2-(3-methylphenyl)-3-phenylquinazolin-4-one
CID 142888475
3-(3-hydroxyphenyl)-2-(4-methylphenyl)quinazolin-4-one
CID 717898
1-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619
2-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)quinazolin-4-one
CID 3000610
N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]naphthalene-1-carboxamide
CID 7577795

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one (CID 11198467) is 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1cccc(-c2n[nH]c(=S)o2)c1.
What is the InChIKey of 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one?
The InChIKey is WRBPJQCWOPMSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-10-18-14-8-3-2-7-13(14)16(22)21(10)12-6-4-5-11(9-12)15-19-20-17(24)23-15/h2-9H,1H3,(H,20,24).
What are the key properties of 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one?
2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one has a molecular weight of 336.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]quinazolin-4-one is sourced from PubChem (CID 11198467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).