N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide

C26H31N5O6S2 — CID 140722687

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 140722687) has the molecular formula C26H31N5O6S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
• PubChem CID: 140722687
• Molecular Formula: C26H31N5O6S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.17
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
• SMILES: CC(C)N1C(=O)SC(=Cc2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCN)o2)C1=O
• InChI: InChI=1S/C26H31N5O6S2/c1-17(2)31-24(33)21(38-26(31)34)15-18-7-8-23(37-18)39-25-29-19-5-3-4-6-20(19)30(25)16-22(32)28-10-12-36-14-13-35-11-9-27/h3-8,15,17H,9-14,16,27H2,1-2H3,(H,28,32)
• InChIKey: GXLOCJGZARVHFG-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 141.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (CID 140722687) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide is CC(C)N1C(=O)SC(=Cc2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCN)o2)C1=O.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The InChIKey is GXLOCJGZARVHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6S2/c1-17(2)31-24(33)21(38-26(31)34)15-18-7-8-23(37-18)39-25-29-19-5-3-4-6-20(19)30(25)16-22(32)28-10-12-36-14-13-35-11-9-27/h3-8,15,17H,9-14,16,27H2,1-2H3,(H,28,32).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 573.70 g/mol, XLogP of 3.33, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 140722687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).