4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

C18H16N2O2S — CID 53125467

IUPAC4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)N(c1ccc(C)c(C)c1)C=C(C#N)S2(=O)=O
InChIInChI=1S/C18H16N2O2S/c1-12-4-7-18-17(8-12)20(11-16(10-19)23(18,21)22)15-6-5-13(2)14(3)9-15/h4-9,11H,1-3H3
InChIKeyXPPZJDMQUXUFFY-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.90
Rot. Bonds1

About 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile

4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 53125467) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID53125467
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1)N(c1ccc(C)c(C)c1)C=C(C#N)S2(=O)=O
InChIInChI=1S/C18H16N2O2S/c1-12-4-7-18-17(8-12)20(11-16(10-19)23(18,21)22)15-6-5-13(2)14(3)9-15/h4-9,11H,1-3H3
InChIKeyXPPZJDMQUXUFFY-UHFFFAOYSA-N
XLogP3.90
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile (CID 53125467) is 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is Cc1ccc2c(c1)N(c1ccc(C)c(C)c1)C=C(C#N)S2(=O)=O.
What is the InChIKey of 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is XPPZJDMQUXUFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-4-7-18-17(8-12)20(11-16(10-19)23(18,21)22)15-6-5-13(2)14(3)9-15/h4-9,11H,1-3H3.
What are the key properties of 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile?
4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-6-methyl-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 53125467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).