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

C32H41N3O4S2 — CID 89491669

IUPAC(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(-c2cc(CCCCCN3CCNCC3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C32H41N3O4S2/c1-37-25-16-24(17-26(19-25)38-2)28-18-23(6-4-3-5-11-34-12-9-33-10-13-34)29(39-28)20-30-31(36)35(32(40)41-30)27-15-21-7-8-22(27)14-21/h16-22,27,33H,3-15H2,1-2H3/b30-20-
InChIKeyNGTRMDVVUGDYEI-COEJQBHMSA-N
MW595.83 g/mol
LogP5.97
Rot. Bonds11

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

(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89491669) has the molecular formula C32H41N3O4S2 and a molecular weight of 595.83 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID89491669
Molecular FormulaC32H41N3O4S2
Molecular Weight595.83 g/mol
Exact Mass595.25
IUPAC Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(-c2cc(CCCCCN3CCNCC3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C32H41N3O4S2/c1-37-25-16-24(17-26(19-25)38-2)28-18-23(6-4-3-5-11-34-12-9-33-10-13-34)29(39-28)20-30-31(36)35(32(40)41-30)27-15-21-7-8-22(27)14-21/h16-22,27,33H,3-15H2,1-2H3/b30-20-
InChIKeyNGTRMDVVUGDYEI-COEJQBHMSA-N
XLogP5.97
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89491669) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)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-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(OC)cc(-c2cc(CCCCCN3CCNCC3)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-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NGTRMDVVUGDYEI-COEJQBHMSA-N. The full InChI is InChI=1S/C32H41N3O4S2/c1-37-25-16-24(17-26(19-25)38-2)28-18-23(6-4-3-5-11-34-12-9-33-10-13-34)29(39-28)20-30-31(36)35(32(40)41-30)27-15-21-7-8-22(27)14-21/h16-22,27,33H,3-15H2,1-2H3/b30-20-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 595.83 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(5-piperazin-1-ylpentyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89491669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).