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

C87H75ClN12O14S6 — CID 157308410

IUPAC(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride
SMILESC=C1CC(=O)/C(=C\c2ccc(SC3=Nc4ccccc4C3)o2)C(=O)N1.CC(=O)c1ccc(SC2=Nc3ccccc3C2)o1.CC(=O)c1ccc(Sc2nc3ccccc3n2C)o1.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
InChIInChI=1S/C21H22N4O3S2.C19H15N3O4S.C19H14N2O3S.C14H12N2O2S.C14H11NO2S.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;1-9(17)12-7-8-13(18-12)19-14-15-10-5-3-4-6-11(10)16(14)2;1-9(16)12-6-7-14(17-12)18-13-8-10-4-2-3-5-11(10)15-13;/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);3-8H,1-2H3;2-7H,8H2,1H3;1H/b17-12-;;14-10+;;;
InChIKeyOEHFZLKMOBOYFH-QACXNMLWSA-N
MW1740.48 g/mol
LogP19.11
Rot. Bonds16

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

(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride (PubChem CID 157308410) has the molecular formula C87H75ClN12O14S6 and a molecular weight of 1740.48 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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride
PubChem CID157308410
Molecular FormulaC87H75ClN12O14S6
Molecular Weight1740.48 g/mol
Exact Mass1738.35
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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride
SMILESC=C1CC(=O)/C(=C\c2ccc(SC3=Nc4ccccc4C3)o2)C(=O)N1.CC(=O)c1ccc(SC2=Nc3ccccc3C2)o1.CC(=O)c1ccc(Sc2nc3ccccc3n2C)o1.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
InChIInChI=1S/C21H22N4O3S2.C19H15N3O4S.C19H14N2O3S.C14H12N2O2S.C14H11NO2S.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;1-9(17)12-7-8-13(18-12)19-14-15-10-5-3-4-6-11(10)16(14)2;1-9(16)12-6-7-14(17-12)18-13-8-10-4-2-3-5-11(10)15-13;/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);3-8H,1-2H3;2-7H,8H2,1H3;1H/b17-12-;;14-10+;;;
InChIKeyOEHFZLKMOBOYFH-QACXNMLWSA-N
XLogP19.11
TPSA339.82 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001740.48
LogP ≤ 519.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

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'}

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

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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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride (CID 157308410) is (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride is C=C1CC(=O)/C(=C\c2ccc(SC3=Nc4ccccc4C3)o2)C(=O)N1.CC(=O)c1ccc(SC2=Nc3ccccc3C2)o1.CC(=O)c1ccc(Sc2nc3ccccc3n2C)o1.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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride?
The InChIKey is OEHFZLKMOBOYFH-QACXNMLWSA-N. The full InChI is InChI=1S/C21H22N4O3S2.C19H15N3O4S.C19H14N2O3S.C14H12N2O2S.C14H11NO2S.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;1-9(17)12-7-8-13(18-12)19-14-15-10-5-3-4-6-11(10)16(14)2;1-9(16)12-6-7-14(17-12)18-13-8-10-4-2-3-5-11(10)15-13;/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);3-8H,1-2H3;2-7H,8H2,1H3;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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride?
(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride has a molecular weight of 1740.48 g/mol, XLogP of 19.11, 16 rotatable bonds, 2 hydrogen bond donors, and 28 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;1-[5-(3H-indol-2-ylsulfanyl)furan-2-yl]ethanone;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;1-[5-(1-methylbenzimidazol-2-yl)sulfanylfuran-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 157308410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).