2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile

C21H15N3O3S — CID 59351582

IUPAC2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile
SMILESCCc1nc2c(=O)oc(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1
InChIInChI=1S/C21H15N3O3S/c1-2-17-23-18-19(28-17)24(21(26)27-20(18)25)12-13-7-9-14(10-8-13)16-6-4-3-5-15(16)11-22/h3-10H,2,12H2,1H3
InChIKeyUIUFLPBQNVFSDK-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile

2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile (PubChem CID 59351582) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile
PubChem CID59351582
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile
SMILESCCc1nc2c(=O)oc(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1
InChIInChI=1S/C21H15N3O3S/c1-2-17-23-18-19(28-17)24(21(26)27-20(18)25)12-13-7-9-14(10-8-13)16-6-4-3-5-15(16)11-22/h3-10H,2,12H2,1H3
InChIKeyUIUFLPBQNVFSDK-UHFFFAOYSA-N
XLogP3.56
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile 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

2-[4-[(2-ethyl-4-oxoquinazolin-1-yl)methyl]phenyl]benzonitrile
CID 19087819
2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012285
2-[4-[[3-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxobutyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351764
2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351461
2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351655
2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 90836826
2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460095
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 67940303
2-[4-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351828
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[4-[(5-cyclopropyl-4-ethyl-6-oxo-2-propylpyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460071
2-[4-[(2-ethylsulfanyl-6-methyl-4-oxo-5-phenylpyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 68877634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile (CID 59351582) is 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile is CCc1nc2c(=O)oc(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1.
What is the InChIKey of 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile?
The InChIKey is UIUFLPBQNVFSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-2-17-23-18-19(28-17)24(21(26)27-20(18)25)12-13-7-9-14(10-8-13)16-6-4-3-5-15(16)11-22/h3-10H,2,12H2,1H3.
What are the key properties of 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile?
2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile has a molecular weight of 389.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 59351582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).