(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C17H13N3O3S2 — CID 2189117

IUPAC(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIInChI=1S/C17H13N3O3S2/c1-2-20-15(21)13(24-17(20)22)9-10-7-8-14(23-10)25-16-18-11-5-3-4-6-12(11)19-16/h3-9H,2H2,1H3,(H,18,19)/b13-9+
InChIKeyNSRNZIMQRPUEKJ-UKTHLTGXSA-N
MW371.44 g/mol
LogP4.36
Rot. Bonds4

About (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 2189117) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID2189117
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC Name(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIInChI=1S/C17H13N3O3S2/c1-2-20-15(21)13(24-17(20)22)9-10-7-8-14(23-10)25-16-18-11-5-3-4-6-12(11)19-16/h3-9H,2H2,1H3,(H,18,19)/b13-9+
InChIKeyNSRNZIMQRPUEKJ-UKTHLTGXSA-N
XLogP4.36
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-Benzimidazol-2-ylsulfanyl)-2-furaldehyde
CID 698427
(2E)-2-(1H-benzimidazol-2-yl)-3-[5-(phenylsulfanyl)furan-2-yl]prop-2-enenitrile
CID 5817505
(2Z)-2-[(5-iodofuran-2-yl)methylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one
CID 6160175
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2187558
5-{[5-(1H-benzimidazol-2-ylsulfanyl)-2-furyl]methylene}-3-sec-butyl-1,3-thiazolidine-2,4-dione
CID 6151198
(5E)-5-{[5-(1H-benzimidazol-2-ylthio)-2-furyl]methylene}-3-isopropyl-1,3-thiazolidine-2,4-dione
CID 7326481
3-[5-(1H-benzimidazol-2-ylthio)-2-furyl]-2-phenylacrylonitrile
CID 875263
5-{[5-(1H-benzimidazol-2-ylthio)-2-furyl]methylene}-1-(2-fluorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1338937
(2Z)-2-(2-furylmethylene)thiazolo[3,2-a]benzimidazol-1-one
CID 1555814
2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
CID 2883643
2-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-benzimidazole
CID 5730254
(1H-Benzoimidazol-2-ylsulfanyl)-acetic acid (5-methyl-furan-2-ylmethylene)-hydrazide
CID 5342643

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 2189117) is (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O.
What is the InChIKey of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is NSRNZIMQRPUEKJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c1-2-20-15(21)13(24-17(20)22)9-10-7-8-14(23-10)25-16-18-11-5-3-4-6-12(11)19-16/h3-9H,2H2,1H3,(H,18,19)/b13-9+.
What are the key properties of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 371.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2189117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).