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

C31H39N3O4S2 — CID 54769967

IUPAC(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(4-piperazin-1-ylbutyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(-c2cc(CCCCN3CCNCC3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C31H39N3O4S2/c1-36-24-15-23(16-25(18-24)37-2)27-17-22(5-3-4-10-33-11-8-32-9-12-33)28(38-27)19-29-30(35)34(31(39)40-29)26-14-20-6-7-21(26)13-20/h15-21,26,32H,3-14H2,1-2H3/b29-19-
InChIKeyVYCDORGFPRHDKJ-CEUNXORHSA-N
MW581.80 g/mol
LogP5.58
Rot. Bonds10

About (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(4-piperazin-1-ylbutyl)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-(4-piperazin-1-ylbutyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 54769967) has the molecular formula C31H39N3O4S2 and a molecular weight of 581.80 g/mol. Its IUPAC name is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(4-piperazin-1-ylbutyl)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-(4-piperazin-1-ylbutyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID54769967
Molecular FormulaC31H39N3O4S2
Molecular Weight581.80 g/mol
Exact Mass581.24
IUPAC Name(5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(4-piperazin-1-ylbutyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)cc(-c2cc(CCCCN3CCNCC3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
InChIInChI=1S/C31H39N3O4S2/c1-36-24-15-23(16-25(18-24)37-2)27-17-22(5-3-4-10-33-11-8-32-9-12-33)28(38-27)19-29-30(35)34(31(39)40-29)26-14-20-6-7-21(26)13-20/h15-21,26,32H,3-14H2,1-2H3/b29-19-
InChIKeyVYCDORGFPRHDKJ-CEUNXORHSA-N
XLogP5.58
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 55.58
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-(4-piperazin-1-ylbutyl)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-(4-piperazin-1-ylbutyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 54769967) is (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(4-piperazin-1-ylbutyl)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-(4-piperazin-1-ylbutyl)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-(4-piperazin-1-ylbutyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(OC)cc(-c2cc(CCCCN3CCNCC3)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-(4-piperazin-1-ylbutyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VYCDORGFPRHDKJ-CEUNXORHSA-N. The full InChI is InChI=1S/C31H39N3O4S2/c1-36-24-15-23(16-25(18-24)37-2)27-17-22(5-3-4-10-33-11-8-32-9-12-33)28(38-27)19-29-30(35)34(31(39)40-29)26-14-20-6-7-21(26)13-20/h15-21,26,32H,3-14H2,1-2H3/b29-19-.
What are the key properties of (5Z)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(4-piperazin-1-ylbutyl)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-(4-piperazin-1-ylbutyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 581.80 g/mol, XLogP of 5.58, 10 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-(4-piperazin-1-ylbutyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 54769967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).