4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide

C36H28N4O5S2 — CID 121395548

IUPAC4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide
SMILESC#CCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O
InChIInChI=1S/C36H28N4O5S2/c1-2-3-21-40-34(43)30(46-36(40)44)23-27-18-19-31(45-27)47-35-38-28-12-7-8-13-29(28)39(35)22-9-20-37-33(42)26-16-14-25(15-17-26)32(41)24-10-5-4-6-11-24/h1,4-8,10-19,23H,3,9,20-22H2,(H,37,42)/b30-23-
InChIKeyQGFJZJYSFFQANO-WMMMYUQOSA-N
MW660.78 g/mol
LogP6.89
Rot. Bonds12

About 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide

4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide (PubChem CID 121395548) has the molecular formula C36H28N4O5S2 and a molecular weight of 660.78 g/mol. Its IUPAC name is 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide
PubChem CID121395548
Molecular FormulaC36H28N4O5S2
Molecular Weight660.78 g/mol
Exact Mass660.15
IUPAC Name4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide
SMILESC#CCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O
InChIInChI=1S/C36H28N4O5S2/c1-2-3-21-40-34(43)30(46-36(40)44)23-27-18-19-31(45-27)47-35-38-28-12-7-8-13-29(28)39(35)22-9-20-37-33(42)26-16-14-25(15-17-26)32(41)24-10-5-4-6-11-24/h1,4-8,10-19,23H,3,9,20-22H2,(H,37,42)/b30-23-
InChIKeyQGFJZJYSFFQANO-WMMMYUQOSA-N
XLogP6.89
TPSA114.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide?
The IUPAC name of 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide (CID 121395548) is 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide.
What is the SMILES notation for 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide?
The canonical SMILES for 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide is C#CCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O.
What is the InChIKey of 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide?
The InChIKey is QGFJZJYSFFQANO-WMMMYUQOSA-N. The full InChI is InChI=1S/C36H28N4O5S2/c1-2-3-21-40-34(43)30(46-36(40)44)23-27-18-19-31(45-27)47-35-38-28-12-7-8-13-29(28)39(35)22-9-20-37-33(42)26-16-14-25(15-17-26)32(41)24-10-5-4-6-11-24/h1,4-8,10-19,23H,3,9,20-22H2,(H,37,42)/b30-23-.
What are the key properties of 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide?
4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide has a molecular weight of 660.78 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide is sourced from PubChem (CID 121395548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).