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

C19H17N3O3S2 — CID 6151198

IUPAC(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIInChI=1S/C19H17N3O3S2/c1-3-11(2)22-17(23)15(26-19(22)24)10-12-8-9-16(25-12)27-18-20-13-6-4-5-7-14(13)21-18/h4-11H,3H2,1-2H3,(H,20,21)/b15-10+
InChIKeyDKAGYOSZIJCFLT-XNTDXEJSSA-N
MW399.50 g/mol
LogP5.14
Rot. Bonds5

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

(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 6151198) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID6151198
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCCC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIInChI=1S/C19H17N3O3S2/c1-3-11(2)22-17(23)15(26-19(22)24)10-12-8-9-16(25-12)27-18-20-13-6-4-5-7-14(13)21-18/h4-11H,3H2,1-2H3,(H,20,21)/b15-10+
InChIKeyDKAGYOSZIJCFLT-XNTDXEJSSA-N
XLogP5.14
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.14
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione (CID 6151198) is (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione is CCC(C)N1C(=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-butan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is DKAGYOSZIJCFLT-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-3-11(2)22-17(23)15(26-19(22)24)10-12-8-9-16(25-12)27-18-20-13-6-4-5-7-14(13)21-18/h4-11H,3H2,1-2H3,(H,20,21)/b15-10+.
What are the key properties of (5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 399.50 g/mol, XLogP of 5.14, 5 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-butan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6151198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).