(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H27NO4S2 — CID 54770407

IUPAC(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(-c2cc(CCCO)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C25H27NO4S2/c1-29-19-6-2-4-17(12-19)21-13-18(5-3-9-27)22(30-21)14-23-24(28)26(25(31)32-23)20-11-15-7-8-16(20)10-15/h2,4,6,12-16,20,27H,3,5,7-11H2,1H3/b23-14-
InChIKeyQOWJXZQTHBYUKI-UCQKPKSFSA-N
MW469.63 g/mol
LogP5.27
Rot. Bonds7

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 54770407) has the molecular formula C25H27NO4S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID54770407
Molecular FormulaC25H27NO4S2
Molecular Weight469.63 g/mol
Exact Mass469.14
IUPAC Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(-c2cc(CCCO)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C25H27NO4S2/c1-29-19-6-2-4-17(12-19)21-13-18(5-3-9-27)22(30-21)14-23-24(28)26(25(31)32-23)20-11-15-7-8-16(20)10-15/h2,4,6,12-16,20,27H,3,5,7-11H2,1H3/b23-14-
InChIKeyQOWJXZQTHBYUKI-UCQKPKSFSA-N
XLogP5.27
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 54770407) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2cc(CCCO)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.
What is the InChIKey of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QOWJXZQTHBYUKI-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H27NO4S2/c1-29-19-6-2-4-17(12-19)21-13-18(5-3-9-27)22(30-21)14-23-24(28)26(25(31)32-23)20-11-15-7-8-16(20)10-15/h2,4,6,12-16,20,27H,3,5,7-11H2,1H3/b23-14-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 469.63 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[3-(3-hydroxypropyl)-5-(3-methoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 54770407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).