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

C26H31N5O6S2 — CID 121395602

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCN)o2)C1=O
InChIInChI=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)/b21-15-
InChIKeyGXLOCJGZARVHFG-QNGOZBTKSA-N
MW573.70 g/mol
LogP3.33
Rot. Bonds14

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(Z)-(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-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 121395602) 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-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
PubChem CID121395602
Molecular FormulaC26H31N5O6S2
Molecular Weight573.70 g/mol
Exact Mass573.17
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCN)o2)C1=O
InChIInChI=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)/b21-15-
InChIKeyGXLOCJGZARVHFG-QNGOZBTKSA-N
XLogP3.33
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(Z)-(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-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (CID 121395602) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(Z)-(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-[(Z)-(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-[(Z)-(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)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCN)o2)C1=O.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?
The InChIKey is GXLOCJGZARVHFG-QNGOZBTKSA-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)/b21-15-.
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(Z)-(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-[(Z)-(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-[(Z)-(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 121395602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).