3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H23N3O2S2 — CID 73257235

IUPAC3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(=CN2CC3CC(C2)c2cccc(=O)n2C3)SC1=S
InChIInChI=1S/C19H23N3O2S2/c1-2-3-7-21-18(24)16(26-19(21)25)12-20-9-13-8-14(11-20)15-5-4-6-17(23)22(15)10-13/h4-6,12-14H,2-3,7-11H2,1H3
InChIKeyFDQNUJSHAAFABS-UHFFFAOYSA-N
MW389.55 g/mol
LogP2.77
Rot. Bonds4

About 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 73257235) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID73257235
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)C(=CN2CC3CC(C2)c2cccc(=O)n2C3)SC1=S
InChIInChI=1S/C19H23N3O2S2/c1-2-3-7-21-18(24)16(26-19(21)25)12-20-9-13-8-14(11-20)15-5-4-6-17(23)22(15)10-13/h4-6,12-14H,2-3,7-11H2,1H3
InChIKeyFDQNUJSHAAFABS-UHFFFAOYSA-N
XLogP2.77
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(2S)-butan-2-yl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99980987
5-benzylidene-3-[3-oxo-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 162953443
5-[(3-methoxyphenyl)methylidene]-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3814436
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171146001
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione
CID 163077537
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
(5Z)-3-butyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188149
(5E)-3-butyl-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471045
(5Z)-3-butyl-5-[(3-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 20834404
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 73257235) is 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=CN2CC3CC(C2)c2cccc(=O)n2C3)SC1=S.
What is the InChIKey of 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FDQNUJSHAAFABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-2-3-7-21-18(24)16(26-19(21)25)12-20-9-13-8-14(11-20)15-5-4-6-17(23)22(15)10-13/h4-6,12-14H,2-3,7-11H2,1H3.
What are the key properties of 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 389.55 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 73257235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).