3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline

C21H18ClNS — CID 59770458

IUPAC3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline
SMILESCc1ccc2c(c1)CCc1sc(Cl)cc1/C2=C/c1cccc(N)c1
InChIInChI=1S/C21H18ClNS/c1-13-5-7-17-15(9-13)6-8-20-19(12-21(22)24-20)18(17)11-14-3-2-4-16(23)10-14/h2-5,7,9-12H,6,8,23H2,1H3/b18-11+
InChIKeyZJMIAINZWCCSAA-WOJGMQOQSA-N
MW351.90 g/mol
LogP5.98
Rot. Bonds1

About 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline

3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline (PubChem CID 59770458) has the molecular formula C21H18ClNS and a molecular weight of 351.90 g/mol. Its IUPAC name is 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline.

Molecular Properties

Compound Name3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline
PubChem CID59770458
Molecular FormulaC21H18ClNS
Molecular Weight351.90 g/mol
Exact Mass351.08
IUPAC Name3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline
SMILESCc1ccc2c(c1)CCc1sc(Cl)cc1/C2=C/c1cccc(N)c1
InChIInChI=1S/C21H18ClNS/c1-13-5-7-17-15(9-13)6-8-20-19(12-21(22)24-20)18(17)11-14-3-2-4-16(23)10-14/h2-5,7,9-12H,6,8,23H2,1H3/b18-11+
InChIKeyZJMIAINZWCCSAA-WOJGMQOQSA-N
XLogP5.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.90
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline?
The IUPAC name of 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline (CID 59770458) is 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline.
What is the SMILES notation for 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline?
The canonical SMILES for 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline is Cc1ccc2c(c1)CCc1sc(Cl)cc1/C2=C/c1cccc(N)c1.
What is the InChIKey of 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline?
The InChIKey is ZJMIAINZWCCSAA-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18ClNS/c1-13-5-7-17-15(9-13)6-8-20-19(12-21(22)24-20)18(17)11-14-3-2-4-16(23)10-14/h2-5,7,9-12H,6,8,23H2,1H3/b18-11+.
What are the key properties of 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline?
3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline has a molecular weight of 351.90 g/mol, XLogP of 5.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-chloro-12-methyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene)methyl]aniline is sourced from PubChem (CID 59770458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).