(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C₁₉H₁₇N₃O₃S₂ — CID 121395592

About (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 121395592) has the molecular formula C₁₉H₁₇N₃O₃S₂ and a molecular weight of 399.50 g/mol. Its IUPAC name is (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 121395592
• Molecular Formula: C₁₉H₁₇N₃O₃S₂
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.07
• IUPAC Name: (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc2[nH]c(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)nc12
• InChI: InChI=1S/C19H17N3O3S2/c1-10(2)22-17(23)14(26-19(22)24)9-12-7-8-15(25-12)27-18-20-13-6-4-5-11(3)16(13)21-18/h4-10H,1-3H3,(H,20,21)/b14-9-
• InChIKey: HVSXTBCAARDOIU-ZROIWOOFSA-N
• XLogP: 5.06
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 121395592) is (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is Cc1cccc2[nH]c(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)nc12.

What is the InChIKey of (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The InChIKey is HVSXTBCAARDOIU-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-10(2)22-17(23)14(26-19(22)24)9-12-7-8-15(25-12)27-18-20-13-6-4-5-11(3)16(13)21-18/h4-10H,1-3H3,(H,20,21)/b14-9-.

What are the key properties of (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 399.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121395592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121395592 — identifiers, structure, computed properties (public domain)

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