(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride

C59H52ClN9O10S4 — CID 159339878

About (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride (PubChem CID 159339878) has the molecular formula C59H52ClN9O10S4 and a molecular weight of 1210.84 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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride
• PubChem CID: 159339878
• Molecular Formula: C59H52ClN9O10S4
• Molecular Weight: 1210.84 g/mol
• Exact Mass: 1209.24
• 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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride
• SMILES: C=C1CC(=O)/C(=C\c2ccc(SC3=Nc4ccccc4C3)o2)C(=O)N1.CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.CN1C(=O)C(=Cc2ccc(SC3=Nc4ccccc4C3)o2)C(=O)N(C)C1=O.Cl
• InChI: InChI=1S/C21H22N4O3S2.C19H15N3O4S.C19H14N2O3S.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;1-21-17(23)13(18(24)22(2)19(21)25)10-12-7-8-16(26-12)27-15-9-11-5-3-4-6-14(11)20-15;1-11-8-16(22)14(19(23)20-11)10-13-6-7-18(24-13)25-17-9-12-4-2-3-5-15(12)21-17;/h3-4,6-9,12-13H,5,10-11,22H2,1-2H3;3-8,10H,9H2,1-2H3;2-7,10H,1,8-9H2,(H,20,23);1H/b17-12-;;14-10+
• InChIKey: MGAPDBBZABKYQP-PICNQIOKSA-N
• XLogP: 11.73
• TPSA: 249.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.84
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride (CID 159339878) is (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride is C=C1CC(=O)/C(=C\c2ccc(SC3=Nc4ccccc4C3)o2)C(=O)N1.CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.CN1C(=O)C(=Cc2ccc(SC3=Nc4ccccc4C3)o2)C(=O)N(C)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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride?

The InChIKey is MGAPDBBZABKYQP-PICNQIOKSA-N. The full InChI is InChI=1S/C21H22N4O3S2.C19H15N3O4S.C19H14N2O3S.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;1-21-17(23)13(18(24)22(2)19(21)25)10-12-7-8-16(26-12)27-15-9-11-5-3-4-6-14(11)20-15;1-11-8-16(22)14(19(23)20-11)10-13-6-7-18(24-13)25-17-9-12-4-2-3-5-15(12)21-17;/h3-4,6-9,12-13H,5,10-11,22H2,1-2H3;3-8,10H,9H2,1-2H3;2-7,10H,1,8-9H2,(H,20,23);1H/b17-12-;;14-10+;.

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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride has a molecular weight of 1210.84 g/mol, XLogP of 11.73, 11 rotatable bonds, 2 hydrogen bond donors, and 19 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;5-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride is sourced from PubChem (CID 159339878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).