2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile

C12H9ClN2OS2 — CID 2803185

IUPAC2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile
SMILESCSC1=C(C#N)C(=O)NC(c2ccc(Cl)cc2)S1
InChIInChI=1S/C12H9ClN2OS2/c1-17-12-9(6-14)10(16)15-11(18-12)7-2-4-8(13)5-3-7/h2-5,11H,1H3,(H,15,16)
InChIKeyGTPGJPLMZNXVTL-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.30
Rot. Bonds2

About 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile

2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile (PubChem CID 2803185) has the molecular formula C12H9ClN2OS2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile
PubChem CID2803185
Molecular FormulaC12H9ClN2OS2
Molecular Weight296.80 g/mol
Exact Mass295.98
IUPAC Name2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile
SMILESCSC1=C(C#N)C(=O)NC(c2ccc(Cl)cc2)S1
InChIInChI=1S/C12H9ClN2OS2/c1-17-12-9(6-14)10(16)15-11(18-12)7-2-4-8(13)5-3-7/h2-5,11H,1H3,(H,15,16)
InChIKeyGTPGJPLMZNXVTL-UHFFFAOYSA-N
XLogP3.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile (CID 2803185) is 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile is CSC1=C(C#N)C(=O)NC(c2ccc(Cl)cc2)S1.
What is the InChIKey of 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile?
The InChIKey is GTPGJPLMZNXVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS2/c1-17-12-9(6-14)10(16)15-11(18-12)7-2-4-8(13)5-3-7/h2-5,11H,1H3,(H,15,16).
What are the key properties of 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile?
2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile has a molecular weight of 296.80 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-methylsulfanyl-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile is sourced from PubChem (CID 2803185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).