3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline

C22H18ClNOS — CID 142906499

IUPAC3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline
SMILESCSNc1cccc(/C=C2/c3ccccc3OCc3c(Cl)cccc32)c1
InChIInChI=1S/C22H18ClNOS/c1-26-24-16-7-4-6-15(12-16)13-19-17-9-5-10-21(23)20(17)14-25-22-11-3-2-8-18(19)22/h2-13,24H,14H2,1H3/b19-13+
InChIKeyMCHMUSMDICNFNW-CPNJWEJPSA-N
MW379.91 g/mol
LogP6.51
Rot. Bonds3

About 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline

3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline (PubChem CID 142906499) has the molecular formula C22H18ClNOS and a molecular weight of 379.91 g/mol. Its IUPAC name is 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline.

Molecular Properties

Compound Name3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline
PubChem CID142906499
Molecular FormulaC22H18ClNOS
Molecular Weight379.91 g/mol
Exact Mass379.08
IUPAC Name3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline
SMILESCSNc1cccc(/C=C2/c3ccccc3OCc3c(Cl)cccc32)c1
InChIInChI=1S/C22H18ClNOS/c1-26-24-16-7-4-6-15(12-16)13-19-17-9-5-10-21(23)20(17)14-25-22-11-3-2-8-18(19)22/h2-13,24H,14H2,1H3/b19-13+
InChIKeyMCHMUSMDICNFNW-CPNJWEJPSA-N
XLogP6.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline?
The IUPAC name of 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline (CID 142906499) is 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline.
What is the SMILES notation for 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline?
The canonical SMILES for 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline is CSNc1cccc(/C=C2/c3ccccc3OCc3c(Cl)cccc32)c1.
What is the InChIKey of 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline?
The InChIKey is MCHMUSMDICNFNW-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H18ClNOS/c1-26-24-16-7-4-6-15(12-16)13-19-17-9-5-10-21(23)20(17)14-25-22-11-3-2-8-18(19)22/h2-13,24H,14H2,1H3/b19-13+.
What are the key properties of 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline?
3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline has a molecular weight of 379.91 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(7-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-N-methylsulfanylaniline is sourced from PubChem (CID 142906499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).