4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen

C38H38N4O5S2 — CID 145098820

IUPAC4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen
SMILESC.C=C(C)CCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O.[H][H]
InChIInChI=1S/C37H32N4O5S2.CH4.H2/c1-24(2)19-22-41-35(44)31(47-37(41)45)23-28-17-18-32(46-28)48-36-39-29-11-6-7-12-30(29)40(36)21-8-20-38-34(43)27-15-13-26(14-16-27)33(42)25-9-4-3-5-10-25;;/h3-7,9-18,23H,1,8,19-22H2,2H3,(H,38,43);1H4;1H/b31-23-;;
InChIKeyMIIQRDKFDAGHQE-BHMXDPPTSA-N
MW694.88 g/mol
LogP8.72
Rot. Bonds13

About 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen

4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen (PubChem CID 145098820) has the molecular formula C38H38N4O5S2 and a molecular weight of 694.88 g/mol. Its IUPAC name is 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen.

Molecular Properties

Compound Name4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen
PubChem CID145098820
Molecular FormulaC38H38N4O5S2
Molecular Weight694.88 g/mol
Exact Mass694.23
IUPAC Name4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen
SMILESC.C=C(C)CCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O.[H][H]
InChIInChI=1S/C37H32N4O5S2.CH4.H2/c1-24(2)19-22-41-35(44)31(47-37(41)45)23-28-17-18-32(46-28)48-36-39-29-11-6-7-12-30(29)40(36)21-8-20-38-34(43)27-15-13-26(14-16-27)33(42)25-9-4-3-5-10-25;;/h3-7,9-18,23H,1,8,19-22H2,2H3,(H,38,43);1H4;1H/b31-23-;;
InChIKeyMIIQRDKFDAGHQE-BHMXDPPTSA-N
XLogP8.72
TPSA114.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen with MolForge

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-phenoxythiophene-2-carboxamide
CID 25190525
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2187558
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2189117
5-{[5-(1H-benzimidazol-2-ylsulfanyl)-2-furyl]methylene}-3-sec-butyl-1,3-thiazolidine-2,4-dione
CID 6151198
(5E)-5-{[5-(1H-benzimidazol-2-ylthio)-2-furyl]methylene}-3-isopropyl-1,3-thiazolidine-2,4-dione
CID 7326481
(Z)-5-((5-((1H-benzo[d]imidazol-2-yl)thio)furan-2-yl)methylene)-3-isopropylthiazolidine-2,4-dione
CID 92976742
N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide
CID 121395553
(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 121395564
(5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 121395575
(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-ylimidazolidine-2,4-dione
CID 121395616
(5Z)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 121395636
(Z)-N-(2-((5-((3-isopropyl-2, 4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)thio)-1H-benzo[d]imidazol-6-yl)benzamide
CID 121395638

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen?
The IUPAC name of 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen (CID 145098820) is 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen.
What is the SMILES notation for 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen?
The canonical SMILES for 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen is C.C=C(C)CCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O.[H][H].
What is the InChIKey of 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen?
The InChIKey is MIIQRDKFDAGHQE-BHMXDPPTSA-N. The full InChI is InChI=1S/C37H32N4O5S2.CH4.H2/c1-24(2)19-22-41-35(44)31(47-37(41)45)23-28-17-18-32(46-28)48-36-39-29-11-6-7-12-30(29)40(36)21-8-20-38-34(43)27-15-13-26(14-16-27)33(42)25-9-4-3-5-10-25;;/h3-7,9-18,23H,1,8,19-22H2,2H3,(H,38,43);1H4;1H/b31-23-;;.
What are the key properties of 4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen?
4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen has a molecular weight of 694.88 g/mol, XLogP of 8.72, 13 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-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen is sourced from PubChem (CID 145098820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).