2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione

C12H10ClNO3S — CID 4120941

IUPAC2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione
SMILESCS(C)=C1C(=O)N=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C12H10ClNO3S/c1-18(2)9-10(15)14-11(17-12(9)16)7-3-5-8(13)6-4-7/h3-6H,1-2H3
InChIKeyPWTNTZBRBTXFBY-UHFFFAOYSA-N
MW283.74 g/mol
LogP1.87
Rot. Bonds1

About 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione

2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione (PubChem CID 4120941) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione
PubChem CID4120941
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC Name2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione
SMILESCS(C)=C1C(=O)N=C(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C12H10ClNO3S/c1-18(2)9-10(15)14-11(17-12(9)16)7-3-5-8(13)6-4-7/h3-6H,1-2H3
InChIKeyPWTNTZBRBTXFBY-UHFFFAOYSA-N
XLogP1.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[chloro-(4-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 833335
4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 34924396
(4E)-2-(4-chlorophenyl)-4-(1-methyl-2-pyridinylidene)-1,3-oxazol-5-one
CID 51112053
(4Z)-2-(4-chlorophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 805721
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
4-(anthracen-9-ylmethylidene)-2-(4-chlorophenyl)-1,3-oxazol-5-one
CID 2838749
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
1,4-bis(4-chlorophenyl)furo[3,4-c]furan-3,6-dione
CID 12695053
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4Z)-2-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353076
(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 18524134
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione?
The IUPAC name of 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione (CID 4120941) is 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione?
The canonical SMILES for 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione is CS(C)=C1C(=O)N=C(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione?
The InChIKey is PWTNTZBRBTXFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3S/c1-18(2)9-10(15)14-11(17-12(9)16)7-3-5-8(13)6-4-7/h3-6H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione?
2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione has a molecular weight of 283.74 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione is sourced from PubChem (CID 4120941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).