5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C19H16N4OS — CID 2816779

IUPAC5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(N=Cc3ccccc3)c(C)nc12
InChIInChI=1S/C19H16N4OS/c1-11-9-12(2)21-18-15(11)16-17(25-18)19(24)23(13(3)22-16)20-10-14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyHKDAEZOGNFGKDQ-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.81
Rot. Bonds2

About 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 2816779) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID2816779
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(N=Cc3ccccc3)c(C)nc12
InChIInChI=1S/C19H16N4OS/c1-11-9-12(2)21-18-15(11)16-17(25-18)19(24)23(13(3)22-16)20-10-14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyHKDAEZOGNFGKDQ-UHFFFAOYSA-N
XLogP3.81
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

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3-Amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
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5-(4-Methylphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
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Frequently Asked Questions

What is the IUPAC name of 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 2816779) is 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)n(N=Cc3ccccc3)c(C)nc12.
What is the InChIKey of 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is HKDAEZOGNFGKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-11-9-12(2)21-18-15(11)16-17(25-18)19(24)23(13(3)22-16)20-10-14-7-5-4-6-8-14/h4-10H,1-3H3.
What are the key properties of 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 348.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 2816779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).