3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H25NO2S3 — CID 123932580

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C)cc(-c2csc(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)c2)c1C
InChIInChI=1S/C24H25NO2S3/c1-13-6-19(14(2)21(7-13)27-3)17-10-18(29-12-17)11-22-23(26)25(24(28)30-22)20-9-15-4-5-16(20)8-15/h6-7,10-12,15-16,20H,4-5,8-9H2,1-3H3
InChIKeyXPCIFOHVJNPCCE-UHFFFAOYSA-N
MW455.67 g/mol
LogP6.43
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123932580) has the molecular formula C24H25NO2S3 and a molecular weight of 455.67 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID123932580
Molecular FormulaC24H25NO2S3
Molecular Weight455.67 g/mol
Exact Mass455.10
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C)cc(-c2csc(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)c2)c1C
InChIInChI=1S/C24H25NO2S3/c1-13-6-19(14(2)21(7-13)27-3)17-10-18(29-12-17)11-22-23(26)25(24(28)30-22)20-9-15-4-5-16(20)8-15/h6-7,10-12,15-16,20H,4-5,8-9H2,1-3H3
InChIKeyXPCIFOHVJNPCCE-UHFFFAOYSA-N
XLogP6.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123932580) is 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C)cc(-c2csc(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)c2)c1C.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XPCIFOHVJNPCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S3/c1-13-6-19(14(2)21(7-13)27-3)17-10-18(29-12-17)11-22-23(26)25(24(28)30-22)20-9-15-4-5-16(20)8-15/h6-7,10-12,15-16,20H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.67 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-5-[[4-(3-methoxy-2,5-dimethylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 123932580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).