(5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H16N2O3S — CID 75593388

IUPAC(5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc(-c3ccc4c5c3CCC(=O)N5CC4)c2)S1
InChIInChI=1S/C21H16N2O3S/c24-18-7-6-16-15(5-4-13-8-9-23(18)19(13)16)14-3-1-2-12(10-14)11-17-20(25)22-21(26)27-17/h1-5,10-11H,6-9H2,(H,22,25,26)/b17-11-
InChIKeyCGUAICJZQHKUOC-BOPFTXTBSA-N
MW376.44 g/mol
LogP3.51
Rot. Bonds2

About (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75593388) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75593388
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name(5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc(-c3ccc4c5c3CCC(=O)N5CC4)c2)S1
InChIInChI=1S/C21H16N2O3S/c24-18-7-6-16-15(5-4-13-8-9-23(18)19(13)16)14-3-1-2-12(10-14)11-17-20(25)22-21(26)27-17/h1-5,10-11H,6-9H2,(H,22,25,26)/b17-11-
InChIKeyCGUAICJZQHKUOC-BOPFTXTBSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75593388) is (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cccc(-c3ccc4c5c3CCC(=O)N5CC4)c2)S1.
What is the InChIKey of (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CGUAICJZQHKUOC-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-18-7-6-16-15(5-4-13-8-9-23(18)19(13)16)14-3-1-2-12(10-14)11-17-20(25)22-21(26)27-17/h1-5,10-11H,6-9H2,(H,22,25,26)/b17-11-.
What are the key properties of (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 376.44 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75593388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).