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

C18H18N2O3S2 — CID 123992202

IUPAC5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=COON1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)SC1=S
InChIInChI=1S/C18H18N2O3S2/c1-2-22-23-20-17(21)15(25-18(20)24)11-12-9-13-5-3-7-19-8-4-6-14(10-12)16(13)19/h2,9-11H,1,3-8H2
InChIKeyUMYWYJQKUPLOFV-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.59
Rot. Bonds4

About 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

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 (PubChem CID 123992202) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID123992202
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=COON1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)SC1=S
InChIInChI=1S/C18H18N2O3S2/c1-2-22-23-20-17(21)15(25-18(20)24)11-12-9-13-5-3-7-19-8-4-6-14(10-12)16(13)19/h2,9-11H,1,3-8H2
InChIKeyUMYWYJQKUPLOFV-UHFFFAOYSA-N
XLogP3.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 123146559
(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58130874
(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58130972
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one
CID 139475690
(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
7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 58545386
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
4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654898
(5Z)-3-(3-fluorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346461
2-[(5Z)-5-(9H-fluoren-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]isoindole-1,3-dione
CID 10623599
5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 102246440
(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one;bis((5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);bis((5E)-3-ethenylperoxy-5-[[4-(4-methoxy-N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one);(3Z)-3-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]methylidene]-5-sulfanylidenepyrrolidin-2-one
CID 123225770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=COON1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)SC1=S.
What is the InChIKey of 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?
The InChIKey is UMYWYJQKUPLOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-2-22-23-20-17(21)15(25-18(20)24)11-12-9-13-5-3-7-19-8-4-6-14(10-12)16(13)19/h2,9-11H,1,3-8H2.
What are the key properties of 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?
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 has a molecular weight of 374.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123992202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).