(2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C25H22N6O2S3 — CID 155560242

IUPAC(2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=CCSc1nn2c(/C=N/N=C3\SC(CC)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1
InChIInChI=1S/C25H22N6O2S3/c1-3-14-34-25-29-31-19(21(27-23(31)36-25)16-8-6-5-7-9-16)15-26-28-24-30(22(33)20(4-2)35-24)17-10-12-18(32)13-11-17/h3,5-13,15,20,32H,1,4,14H2,2H3/b26-15+,28-24-
InChIKeyZIKCVIFCKUIPNS-QPXIHTFASA-N
MW534.69 g/mol
LogP5.69
Rot. Bonds8

About (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 155560242) has the molecular formula C25H22N6O2S3 and a molecular weight of 534.69 g/mol. Its IUPAC name is (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID155560242
Molecular FormulaC25H22N6O2S3
Molecular Weight534.69 g/mol
Exact Mass534.10
IUPAC Name(2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESC=CCSc1nn2c(/C=N/N=C3\SC(CC)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1
InChIInChI=1S/C25H22N6O2S3/c1-3-14-34-25-29-31-19(21(27-23(31)36-25)16-8-6-5-7-9-16)15-26-28-24-30(22(33)20(4-2)35-24)17-10-12-18(32)13-11-17/h3,5-13,15,20,32H,1,4,14H2,2H3/b26-15+,28-24-
InChIKeyZIKCVIFCKUIPNS-QPXIHTFASA-N
XLogP5.69
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 155560242) is (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is C=CCSc1nn2c(/C=N/N=C3\SC(CC)C(=O)N3c3ccc(O)cc3)c(-c3ccccc3)nc2s1.
What is the InChIKey of (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZIKCVIFCKUIPNS-QPXIHTFASA-N. The full InChI is InChI=1S/C25H22N6O2S3/c1-3-14-34-25-29-31-19(21(27-23(31)36-25)16-8-6-5-7-9-16)15-26-28-24-30(22(33)20(4-2)35-24)17-10-12-18(32)13-11-17/h3,5-13,15,20,32H,1,4,14H2,2H3/b26-15+,28-24-.
What are the key properties of (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 534.69 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-ethyl-3-(4-hydroxyphenyl)-2-[(E)-(6-phenyl-2-prop-2-enylsulfanylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155560242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).