tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate

C23H24N4O5S2 — CID 131748240

About tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate

tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate (PubChem CID 131748240) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate
• PubChem CID: 131748240
• Molecular Formula: C23H24N4O5S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.12
• IUPAC Name: tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
• InChI: InChI=1S/C23H24N4O5S2/c1-23(2,3)32-21(29)24-11-6-12-27-19(28)17(33-22(27)30)13-14-9-10-18(31-14)34-20-25-15-7-4-5-8-16(15)26-20/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,24,29)(H,25,26)/b17-13-
• InChIKey: IPFMKONBFZQHFT-LGMDPLHJSA-N
• XLogP: 5.26
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate (CID 131748240) is tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O.

What is the InChIKey of tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate?

The InChIKey is IPFMKONBFZQHFT-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-23(2,3)32-21(29)24-11-6-12-27-19(28)17(33-22(27)30)13-14-9-10-18(31-14)34-20-25-15-7-4-5-8-16(15)26-20/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,24,29)(H,25,26)/b17-13-.

What are the key properties of tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate?

tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate has a molecular weight of 500.60 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]carbamate is sourced from PubChem (CID 131748240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).