5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione

C21H19N3O5S — CID 171140103

IUPAC5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccco2)C1=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H19N3O5S/c25-18-5-1-4-16-14-7-13(10-23(16)18)9-22(11-14)19(26)12-24-20(27)17(30-21(24)28)8-15-3-2-6-29-15/h1-6,8,13-14H,7,9-12H2/t13-,14+/m1/s1
InChIKeyVETIPRLHUXVWSV-KGLIPLIRSA-N
MW425.47 g/mol
LogP2.12
Rot. Bonds3

About 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione

5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 171140103) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID171140103
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2ccco2)C1=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H19N3O5S/c25-18-5-1-4-16-14-7-13(10-23(16)18)9-22(11-14)19(26)12-24-20(27)17(30-21(24)28)8-15-3-2-6-29-15/h1-6,8,13-14H,7,9-12H2/t13-,14+/m1/s1
InChIKeyVETIPRLHUXVWSV-KGLIPLIRSA-N
XLogP2.12
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

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
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
(1S,9S)-11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98561608
11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 590399
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
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
N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide
CID 51815012
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
(1R,9S)-11-[2-(4-chloroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99999053

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione (CID 171140103) is 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2ccco2)C1=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VETIPRLHUXVWSV-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-18-5-1-4-16-14-7-13(10-23(16)18)9-22(11-14)19(26)12-24-20(27)17(30-21(24)28)8-15-3-2-6-29-15/h1-6,8,13-14H,7,9-12H2/t13-,14+/m1/s1.
What are the key properties of 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione?
5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 425.47 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 171140103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).