1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone

C20H16N2O4S2 — CID 10597784

IUPAC1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone
SMILESCC(=O)c1c(C)oc(-c2ccc(-c3nc(=S)c(C(C)=O)c(C)o3)cc2)nc1=S
InChIInChI=1S/C20H16N2O4S2/c1-9(23)15-11(3)25-17(21-19(15)27)13-5-7-14(8-6-13)18-22-20(28)16(10(2)24)12(4)26-18/h5-8H,1-4H3
InChIKeyHTNGOVISFOKFDQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.48
Rot. Bonds4

About 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone

1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone (PubChem CID 10597784) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone
PubChem CID10597784
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone
SMILESCC(=O)c1c(C)oc(-c2ccc(-c3nc(=S)c(C(C)=O)c(C)o3)cc2)nc1=S
InChIInChI=1S/C20H16N2O4S2/c1-9(23)15-11(3)25-17(21-19(15)27)13-5-7-14(8-6-13)18-22-20(28)16(10(2)24)12(4)26-18/h5-8H,1-4H3
InChIKeyHTNGOVISFOKFDQ-UHFFFAOYSA-N
XLogP5.48
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 4961939
1-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanone
CID 115084506
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]acetamide
CID 110415002
1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl acetate
CID 138963409
2-oxopropyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 55310658
[4-[4-(chloromethyl)-5-methyl-1,3-oxazol-2-yl]phenyl] acetate
CID 69217279
N-(diaminomethylidene)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 25103542
N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 25103539
5-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-oxazole-4-carboxylic acid
CID 98018990
2-bromo-1-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 86674821
2-hydroxyethyl 5-methyl-2-(4-phenylphenyl)-1,3-oxazole-4-carboxylate
CID 151350857
ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol
CID 87970462

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone?
The IUPAC name of 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone (CID 10597784) is 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone?
The canonical SMILES for 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone is CC(=O)c1c(C)oc(-c2ccc(-c3nc(=S)c(C(C)=O)c(C)o3)cc2)nc1=S.
What is the InChIKey of 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone?
The InChIKey is HTNGOVISFOKFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-9(23)15-11(3)25-17(21-19(15)27)13-5-7-14(8-6-13)18-22-20(28)16(10(2)24)12(4)26-18/h5-8H,1-4H3.
What are the key properties of 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone?
1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone has a molecular weight of 412.49 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-acetyl-6-methyl-4-sulfanylidene-1,3-oxazin-2-yl)phenyl]-6-methyl-4-sulfanylidene-1,3-oxazin-5-yl]ethanone is sourced from PubChem (CID 10597784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).