3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one

C21H26N2O5S2 — CID 3271724

IUPAC3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
SMILESCOc1cc(C2SCC(=O)N2CCSCc2ccc(CN(C)C)o2)cc2c1OCO2
InChIInChI=1S/C21H26N2O5S2/c1-22(2)10-15-4-5-16(28-15)11-29-7-6-23-19(24)12-30-21(23)14-8-17(25-3)20-18(9-14)26-13-27-20/h4-5,8-9,21H,6-7,10-13H2,1-3H3
InChIKeyHVGNUHIINMRVNA-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.59
Rot. Bonds9

About 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one

3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one (PubChem CID 3271724) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
PubChem CID3271724
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
SMILESCOc1cc(C2SCC(=O)N2CCSCc2ccc(CN(C)C)o2)cc2c1OCO2
InChIInChI=1S/C21H26N2O5S2/c1-22(2)10-15-4-5-16(28-15)11-29-7-6-23-19(24)12-30-21(23)14-8-17(25-3)20-18(9-14)26-13-27-20/h4-5,8-9,21H,6-7,10-13H2,1-3H3
InChIKeyHVGNUHIINMRVNA-UHFFFAOYSA-N
XLogP3.59
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one (CID 3271724) is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one is COc1cc(C2SCC(=O)N2CCSCc2ccc(CN(C)C)o2)cc2c1OCO2.
What is the InChIKey of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one?
The InChIKey is HVGNUHIINMRVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-22(2)10-15-4-5-16(28-15)11-29-7-6-23-19(24)12-30-21(23)14-8-17(25-3)20-18(9-14)26-13-27-20/h4-5,8-9,21H,6-7,10-13H2,1-3H3.
What are the key properties of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one?
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one has a molecular weight of 450.58 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3271724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).