4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline

C24H22N2OS — CID 134916050

IUPAC4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(C2=Nc3ccccc3S/C2=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H22N2OS/c1-26(2)19-12-8-17(9-13-19)16-23-24(18-10-14-20(27-3)15-11-18)25-21-6-4-5-7-22(21)28-23/h4-16H,1-3H3/b23-16+
InChIKeyJKSRQBUAJNVJPZ-XQNSMLJCSA-N
MW386.52 g/mol
LogP6.03
Rot. Bonds4

About 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline

4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline (PubChem CID 134916050) has the molecular formula C24H22N2OS and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline
PubChem CID134916050
Molecular FormulaC24H22N2OS
Molecular Weight386.52 g/mol
Exact Mass386.15
IUPAC Name4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline
SMILESCOc1ccc(C2=Nc3ccccc3S/C2=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H22N2OS/c1-26(2)19-12-8-17(9-13-19)16-23-24(18-10-14-20(27-3)15-11-18)25-21-6-4-5-7-22(21)28-23/h4-16H,1-3H3/b23-16+
InChIKeyJKSRQBUAJNVJPZ-XQNSMLJCSA-N
XLogP6.03
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline (CID 134916050) is 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline is COc1ccc(C2=Nc3ccccc3S/C2=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline?
The InChIKey is JKSRQBUAJNVJPZ-XQNSMLJCSA-N. The full InChI is InChI=1S/C24H22N2OS/c1-26(2)19-12-8-17(9-13-19)16-23-24(18-10-14-20(27-3)15-11-18)25-21-6-4-5-7-22(21)28-23/h4-16H,1-3H3/b23-16+.
What are the key properties of 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline?
4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline has a molecular weight of 386.52 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 134916050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).