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

C29H34N2O4S2 — CID 123444311

IUPAC3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(-c2cc(CCCN)c(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1
InChIInChI=1S/C29H34N2O4S2/c1-33-22-11-19(12-23(14-22)34-2)24-13-18(4-3-5-30)25(35-24)15-26-28(32)31(29(36)37-26)27-20-7-16-6-17(9-20)10-21(27)8-16/h11-17,20-21,27H,3-10,30H2,1-2H3
InChIKeyWAEBARAPZJWTCQ-UHFFFAOYSA-N
MW538.74 g/mol
LogP5.88
Rot. Bonds8

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

3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123444311) has the molecular formula C29H34N2O4S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is 3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID123444311
Molecular FormulaC29H34N2O4S2
Molecular Weight538.74 g/mol
Exact Mass538.20
IUPAC Name3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(-c2cc(CCCN)c(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1
InChIInChI=1S/C29H34N2O4S2/c1-33-22-11-19(12-23(14-22)34-2)24-13-18(4-3-5-30)25(35-24)15-26-28(32)31(29(36)37-26)27-20-7-16-6-17(9-20)10-21(27)8-16/h11-17,20-21,27H,3-10,30H2,1-2H3
InChIKeyWAEBARAPZJWTCQ-UHFFFAOYSA-N
XLogP5.88
TPSA77.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 55.88
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 3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123444311) is 3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(OC)cc(-c2cc(CCCN)c(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1.
What is the InChIKey of 3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WAEBARAPZJWTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S2/c1-33-22-11-19(12-23(14-22)34-2)24-13-18(4-3-5-30)25(35-24)15-26-28(32)31(29(36)37-26)27-20-7-16-6-17(9-20)10-21(27)8-16/h11-17,20-21,27H,3-10,30H2,1-2H3.
What are the key properties of 3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 538.74 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-5-[[3-(3-aminopropyl)-5-(3,5-dimethoxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 123444311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).