(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one

C12H11NO3S — CID 2259996

IUPAC(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1cccc(/C=C2/OC(=S)N(C)C2=O)c1
InChIInChI=1S/C12H11NO3S/c1-13-11(14)10(16-12(13)17)7-8-4-3-5-9(6-8)15-2/h3-7H,1-2H3/b10-7+
InChIKeyVHALNCSPTFGPTA-JXMROGBWSA-N
MW249.29 g/mol
LogP1.81
Rot. Bonds2

About (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one

(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 2259996) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID2259996
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1cccc(/C=C2/OC(=S)N(C)C2=O)c1
InChIInChI=1S/C12H11NO3S/c1-13-11(14)10(16-12(13)17)7-8-4-3-5-9(6-8)15-2/h3-7H,1-2H3/b10-7+
InChIKeyVHALNCSPTFGPTA-JXMROGBWSA-N
XLogP1.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-methoxyphenyl)methylidene]-1,3-oxazolidine-2,4-dione
CID 70294296
(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864361
(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864372
(5E)-3-[2-(2,4-dimethoxyphenyl)ethyl]-5-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 58785606
(5E)-3-methyl-5-[[6-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]-9-phenylcarbazol-3-yl]methylidene]-1,3-oxazolidine-2,4-dione
CID 58659844
(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28864385
3-(2-aminoethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 75973852
3-(2,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514383
(5Z)-3-(3-hydroxypropyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409250
2-[(2E)-6-amino-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864438
3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360445

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one (CID 2259996) is (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one is COc1cccc(/C=C2/OC(=S)N(C)C2=O)c1.
What is the InChIKey of (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is VHALNCSPTFGPTA-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-13-11(14)10(16-12(13)17)7-8-4-3-5-9(6-8)15-2/h3-7H,1-2H3/b10-7+.
What are the key properties of (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one?
(5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 249.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 2259996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).