(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione

C24H28N2O2S — CID 143714927

IUPAC(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione
SMILESC/C=C\C=C/CCCN1C(=O)S/C(=C/c2cc3c4c(c2)CCCN4CCC3)C1=O
InChIInChI=1S/C24H28N2O2S/c1-2-3-4-5-6-7-14-26-23(27)21(29-24(26)28)17-18-15-19-10-8-12-25-13-9-11-20(16-18)22(19)25/h2-5,15-17H,6-14H2,1H3/b3-2-,5-4-,21-17+
InChIKeyLFUSQVBPCGIBDG-BRXOWDNWSA-N
MW408.57 g/mol
LogP5.33
Rot. Bonds6

About (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione

(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione (PubChem CID 143714927) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione
PubChem CID143714927
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione
SMILESC/C=C\C=C/CCCN1C(=O)S/C(=C/c2cc3c4c(c2)CCCN4CCC3)C1=O
InChIInChI=1S/C24H28N2O2S/c1-2-3-4-5-6-7-14-26-23(27)21(29-24(26)28)17-18-15-19-10-8-12-25-13-9-11-20(16-18)22(19)25/h2-5,15-17H,6-14H2,1H3/b3-2-,5-4-,21-17+
InChIKeyLFUSQVBPCGIBDG-BRXOWDNWSA-N
XLogP5.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one
CID 139475690
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 123992202
(5Z)-3-butyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838830
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218205
3-(3-methoxypropyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215469
(5Z)-3-butyl-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2178471
(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-propylindol-3-one
CID 58621787
(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50853642
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 20627405

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione (CID 143714927) is (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione is C/C=C\C=C/CCCN1C(=O)S/C(=C/c2cc3c4c(c2)CCCN4CCC3)C1=O.
What is the InChIKey of (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LFUSQVBPCGIBDG-BRXOWDNWSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-2-3-4-5-6-7-14-26-23(27)21(29-24(26)28)17-18-15-19-10-8-12-25-13-9-11-20(16-18)22(19)25/h2-5,15-17H,6-14H2,1H3/b3-2-,5-4-,21-17+.
What are the key properties of (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 408.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-[(4Z,6Z)-octa-4,6-dienyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 143714927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).