methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate

C20H17N3O5S2 — CID 121395557

About methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate

methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate (PubChem CID 121395557) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate
• PubChem CID: 121395557
• Molecular Formula: C20H17N3O5S2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.06
• IUPAC Name: methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
• InChI: InChI=1S/C20H17N3O5S2/c1-10(2)23-17(24)15(29-20(23)26)9-12-5-7-16(28-12)30-19-21-13-6-4-11(18(25)27-3)8-14(13)22-19/h4-10H,1-3H3,(H,21,22)/b15-9-
• InChIKey: NNBGAJWKVDTIBX-DHDCSXOGSA-N
• XLogP: 4.54
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate (CID 121395557) is methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1.

What is the InChIKey of methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate?

The InChIKey is NNBGAJWKVDTIBX-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H17N3O5S2/c1-10(2)23-17(24)15(29-20(23)26)9-12-5-7-16(28-12)30-19-21-13-6-4-11(18(25)27-3)8-14(13)22-19/h4-10H,1-3H3,(H,21,22)/b15-9-.

What are the key properties of methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate?

methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 121395557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).