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

C26H30N2O4S2 — CID 123452548

IUPAC5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(-c2cc(CCCN)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C26H30N2O4S2/c1-30-19-10-18(11-20(13-19)31-2)22-12-17(4-3-7-27)23(32-22)14-24-25(29)28(26(33)34-24)21-9-15-5-6-16(21)8-15/h10-16,21H,3-9,27H2,1-2H3
InChIKeyJIAGACGLEXWKTK-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.24
Rot. Bonds8

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

5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123452548) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID123452548
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC Name5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(-c2cc(CCCN)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C26H30N2O4S2/c1-30-19-10-18(11-20(13-19)31-2)22-12-17(4-3-7-27)23(32-22)14-24-25(29)28(26(33)34-24)21-9-15-5-6-16(21)8-15/h10-16,21H,3-9,27H2,1-2H3
InChIKeyJIAGACGLEXWKTK-UHFFFAOYSA-N
XLogP5.24
TPSA77.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123452548) is 5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(OC)cc(-c2cc(CCCN)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.
What is the InChIKey of 5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JIAGACGLEXWKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-30-19-10-18(11-20(13-19)31-2)22-12-17(4-3-7-27)23(32-22)14-24-25(29)28(26(33)34-24)21-9-15-5-6-16(21)8-15/h10-16,21H,3-9,27H2,1-2H3.
What are the key properties of 5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.67 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 123452548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).