4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one

C18H12N2O3S — CID 10520850

IUPAC4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one
SMILESCc1ccc(-n2c(-c3cc(=O)oc4ccccc34)noc2=S)cc1
InChIInChI=1S/C18H12N2O3S/c1-11-6-8-12(9-7-11)20-17(19-23-18(20)24)14-10-16(21)22-15-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyJJSJAMUPELDULG-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.28
Rot. Bonds2

About 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one

4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one (PubChem CID 10520850) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one
PubChem CID10520850
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one
SMILESCc1ccc(-n2c(-c3cc(=O)oc4ccccc34)noc2=S)cc1
InChIInChI=1S/C18H12N2O3S/c1-11-6-8-12(9-7-11)20-17(19-23-18(20)24)14-10-16(21)22-15-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyJJSJAMUPELDULG-UHFFFAOYSA-N
XLogP4.28
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(4-methylphenyl)furan-2-yl]chromen-2-one
CID 135259642
4-(4-hydroxyphenyl)chromen-2-one
CID 87209427
4-(2,5-dimethylthiophen-3-yl)chromen-2-one
CID 58882738
4-(furan-3-yl)chromen-2-one
CID 139774091
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 16798892
4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one
CID 11673879
3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione
CID 139225873
dimethyltin;4-methylchromen-2-one
CID 175284443
6-methyl-4-(1-methylindol-3-yl)chromen-2-one
CID 132548044
4-(5-phenylthiophen-2-yl)chromen-2-one
CID 135259683
6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 155815431
2-(4-methylphenyl)-1,3-diphenylisoindole
CID 66688273

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one?
The IUPAC name of 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one (CID 10520850) is 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one.
What is the SMILES notation for 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one?
The canonical SMILES for 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one is Cc1ccc(-n2c(-c3cc(=O)oc4ccccc34)noc2=S)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one?
The InChIKey is JJSJAMUPELDULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c1-11-6-8-12(9-7-11)20-17(19-23-18(20)24)14-10-16(21)22-15-5-3-2-4-13(14)15/h2-10H,1H3.
What are the key properties of 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one?
4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one has a molecular weight of 336.37 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one is sourced from PubChem (CID 10520850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).