(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone

C19H19NO2S — CID 10286546

IUPAC(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1C(=O)/C=C1/NC(C)(C)Oc2ccccc21
InChIInChI=1S/C19H19NO2S/c1-19(2)20-15(13-8-4-6-10-17(13)22-19)12-16(21)14-9-5-7-11-18(14)23-3/h4-12,20H,1-3H3/b15-12+
InChIKeyRJKKXVMPXBTNBL-NTCAYCPXSA-N
MW325.43 g/mol
LogP4.35
Rot. Bonds3

About (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone

(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone (PubChem CID 10286546) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone
PubChem CID10286546
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1C(=O)/C=C1/NC(C)(C)Oc2ccccc21
InChIInChI=1S/C19H19NO2S/c1-19(2)20-15(13-8-4-6-10-17(13)22-19)12-16(21)14-9-5-7-11-18(14)23-3/h4-12,20H,1-3H3/b15-12+
InChIKeyRJKKXVMPXBTNBL-NTCAYCPXSA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methyl-3-methylidene-1-benzofuran-2-carboxylic acid
CID 86339718
2-methylsulfanylbenzoate
CID 6932478
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702
cyclopropyl-(2-methylsulfanylphenyl)methanone
CID 24724093
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 69213241
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
(2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 79215369
2-[2-(2-oxaldehydoylphenyl)sulfanylphenyl]-2-oxoacetaldehyde
CID 88759988
(2Z)-1-cyclohexyl-2-[7-(difluoromethoxy)-2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene]ethanone
CID 59717651
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
2-(2-methylsulfanylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 79217954
2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-chlorophenyl)ethanone
CID 69211790

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone?
The IUPAC name of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone (CID 10286546) is (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone?
The canonical SMILES for (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone is CSc1ccccc1C(=O)/C=C1/NC(C)(C)Oc2ccccc21.
What is the InChIKey of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone?
The InChIKey is RJKKXVMPXBTNBL-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-19(2)20-15(13-8-4-6-10-17(13)22-19)12-16(21)14-9-5-7-11-18(14)23-3/h4-12,20H,1-3H3/b15-12+.
What are the key properties of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone?
(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone has a molecular weight of 325.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 10286546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).