(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride

C40H39ClN6O5S5 — CID 157134168

IUPAC(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(SC3=Nc4ccccc4C3)s2)C1=O.CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.Cl
InChIInChI=1S/C21H22N4O3S2.C19H16N2O2S3.ClH/c1-13(2)25-19(26)17(29-21(25)27)12-14-8-9-18(28-14)30-20-23-15-6-3-4-7-16(15)24(20)11-5-10-22;1-11(2)21-18(22)15(25-19(21)23)10-13-7-8-17(24-13)26-16-9-12-5-3-4-6-14(12)20-16;/h3-4,6-9,12-13H,5,10-11,22H2,1-2H3;3-8,10-11H,9H2,1-2H3;1H/b17-12-;15-10-;
InChIKeyHVLXUHZBYLPPRO-PYNTZXCGSA-N
MW879.58 g/mol
LogP10.57
Rot. Bonds10

About (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride

(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 157134168) has the molecular formula C40H39ClN6O5S5 and a molecular weight of 879.58 g/mol. Its IUPAC name is (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID157134168
Molecular FormulaC40H39ClN6O5S5
Molecular Weight879.58 g/mol
Exact Mass878.13
IUPAC Name(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(SC3=Nc4ccccc4C3)s2)C1=O.CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.Cl
InChIInChI=1S/C21H22N4O3S2.C19H16N2O2S3.ClH/c1-13(2)25-19(26)17(29-21(25)27)12-14-8-9-18(28-14)30-20-23-15-6-3-4-7-16(15)24(20)11-5-10-22;1-11(2)21-18(22)15(25-19(21)23)10-13-7-8-17(24-13)26-16-9-12-5-3-4-6-14(12)20-16;/h3-4,6-9,12-13H,5,10-11,22H2,1-2H3;3-8,10-11H,9H2,1-2H3;1H/b17-12-;15-10-;
InChIKeyHVLXUHZBYLPPRO-PYNTZXCGSA-N
XLogP10.57
TPSA144.10 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.58
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride with MolForge

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Related Compounds

(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
(Z)-3-isopropyl-5-((5-((1-methyl-1H-benzo[d]imidazol-2-yl)thio)furan-2-yl)methylene)thiazolidine-2, 4-dione
CID 121395560
(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 121395592
(Z)-1-(3-(5-((5-((1H-benzo[d]imidazol-2-yl)thio)furan-2-yl)methylene)-2, 4-dioxothiazolidin-3-yl)propyl)-3-phenylurea
CID 121395596
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide
CID 155520257
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
(Z)-N-(2-((3-(2-((5-((3-isopropyl-2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)thio)-1H-benzo[d]imidazol-1-yl)propyl)amino)-2-oxoethyl)-N-(prop-2-yn-1-yl)pentanamide
CID 121395552
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]pentanamide
CID 121395630
N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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 121406489
(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride
CID 155537793
(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 121406167
2-[(5E)-5-{[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 1797498

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride (CID 157134168) is (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride is CC(C)N1C(=O)S/C(=C\c2ccc(SC3=Nc4ccccc4C3)s2)C1=O.CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.Cl.
What is the InChIKey of (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is HVLXUHZBYLPPRO-PYNTZXCGSA-N. The full InChI is InChI=1S/C21H22N4O3S2.C19H16N2O2S3.ClH/c1-13(2)25-19(26)17(29-21(25)27)12-14-8-9-18(28-14)30-20-23-15-6-3-4-7-16(15)24(20)11-5-10-22;1-11(2)21-18(22)15(25-19(21)23)10-13-7-8-17(24-13)26-16-9-12-5-3-4-6-14(12)20-16;/h3-4,6-9,12-13H,5,10-11,22H2,1-2H3;3-8,10-11H,9H2,1-2H3;1H/b17-12-;15-10-;.
What are the key properties of (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride?
(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 879.58 g/mol, XLogP of 10.57, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[5-(3H-indol-2-ylsulfanyl)thiophen-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 157134168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).