7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile

C17H14N2OS — CID 102503278

IUPAC7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile
SMILESCOc1ccc2c(c1)SC=C(c1ccc(C)cc1)N2C#N
InChIInChI=1S/C17H14N2OS/c1-12-3-5-13(6-4-12)16-10-21-17-9-14(20-2)7-8-15(17)19(16)11-18/h3-10H,1-2H3
InChIKeyCVLWECGZUJSSLX-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.40
Rot. Bonds2

About 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile

7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile (PubChem CID 102503278) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile
PubChem CID102503278
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile
SMILESCOc1ccc2c(c1)SC=C(c1ccc(C)cc1)N2C#N
InChIInChI=1S/C17H14N2OS/c1-12-3-5-13(6-4-12)16-10-21-17-9-14(20-2)7-8-15(17)19(16)11-18/h3-10H,1-2H3
InChIKeyCVLWECGZUJSSLX-UHFFFAOYSA-N
XLogP4.40
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(113C)methoxy-4-methylbenzene
CID 166176950
2-(1-cyano-6-methoxy-2-methylquinolin-4-ylidene)propanedinitrile
CID 175127901
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
4-(4-methoxyphenyl)-3-methyl-2-methylidene-1,3-thiazole
CID 146556507
6-methoxy-2-(4-methylphenyl)-1-pentan-3-ylindole-3-carbonitrile
CID 143509596
2-methoxy-6-[6-[6-(6-methylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]naphthalene
CID 58556071
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
7-methoxy-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 126475212
(2E)-2-[2-(4-chlorophenyl)-8-methoxypyrimido[2,1-b][1,3]benzothiazol-4-ylidene]acetonitrile
CID 71463238
2-(4-methoxy-2-methylanilino)-4-methylbenzonitrile
CID 62870994

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile?
The IUPAC name of 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile (CID 102503278) is 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile.
What is the SMILES notation for 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile?
The canonical SMILES for 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile is COc1ccc2c(c1)SC=C(c1ccc(C)cc1)N2C#N.
What is the InChIKey of 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile?
The InChIKey is CVLWECGZUJSSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-12-3-5-13(6-4-12)16-10-21-17-9-14(20-2)7-8-15(17)19(16)11-18/h3-10H,1-2H3.
What are the key properties of 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile?
7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile has a molecular weight of 294.38 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methylphenyl)-1,4-benzothiazine-4-carbonitrile is sourced from PubChem (CID 102503278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).