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

C40H37ClN6O6S3 — CID 161362447

IUPAC(5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride
SMILESC=C1CC(=O)/C(=C\c2ccc(SC3=Nc4ccccc4C3)o2)C(=O)N1.CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.Cl
InChIInChI=1S/C21H22N4O3S2.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;1-11-8-16(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;2-7,10H,1,8-9H2,(H,20,23);1H/b17-12-;14-10+;
InChIKeyPBNIPVOQKXANLG-SSARUTOHSA-N
MW829.43 g/mol
LogP8.64
Rot. Bonds9

About (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(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;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride (PubChem CID 161362447) has the molecular formula C40H37ClN6O6S3 and a molecular weight of 829.43 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;(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;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride
PubChem CID161362447
Molecular FormulaC40H37ClN6O6S3
Molecular Weight829.43 g/mol
Exact Mass828.16
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;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride
SMILESC=C1CC(=O)/C(=C\c2ccc(SC3=Nc4ccccc4C3)o2)C(=O)N1.CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O.Cl
InChIInChI=1S/C21H22N4O3S2.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;1-11-8-16(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;2-7,10H,1,8-9H2,(H,20,23);1H/b17-12-;14-10+;
InChIKeyPBNIPVOQKXANLG-SSARUTOHSA-N
XLogP8.64
TPSA166.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.43
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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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;(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;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride (CID 161362447) is (5Z)-5-[[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(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;(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;(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.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;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride?
The InChIKey is PBNIPVOQKXANLG-SSARUTOHSA-N. The full InChI is InChI=1S/C21H22N4O3S2.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;1-11-8-16(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;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;(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;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride has a molecular weight of 829.43 g/mol, XLogP of 8.64, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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;(3E)-3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methylidene]-6-methylidenepiperidine-2,4-dione;hydrochloride is sourced from PubChem (CID 161362447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).