(5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H22N4O2S2 — CID 87687396

IUPAC(5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(OCc2cn(CC3CCCCC3)nn2)cc1
InChIInChI=1S/C20H22N4O2S2/c25-19-18(28-20(27)21-19)10-14-6-8-17(9-7-14)26-13-16-12-24(23-22-16)11-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11,13H2,(H,21,25,27)/b18-10+
InChIKeyVIAIZEGFVLIZTQ-VCHYOVAHSA-N
MW414.56 g/mol
LogP3.93
Rot. Bonds6

About (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87687396) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87687396
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name(5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(OCc2cn(CC3CCCCC3)nn2)cc1
InChIInChI=1S/C20H22N4O2S2/c25-19-18(28-20(27)21-19)10-14-6-8-17(9-7-14)26-13-16-12-24(23-22-16)11-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11,13H2,(H,21,25,27)/b18-10+
InChIKeyVIAIZEGFVLIZTQ-VCHYOVAHSA-N
XLogP3.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.93
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'}

Analyze (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74993371
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21191198
(5Z)-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946619
(5E)-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
(5Z)-5-[[4-[[4-(2-methylpropoxy)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614508
(5E)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201262
5-[[4-[(4-pentylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173120459
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651
5-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906659

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87687396) is (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1ccc(OCc2cn(CC3CCCCC3)nn2)cc1.
What is the InChIKey of (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VIAIZEGFVLIZTQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c25-19-18(28-20(27)21-19)10-14-6-8-17(9-7-14)26-13-16-12-24(23-22-16)11-15-4-2-1-3-5-15/h6-10,12,15H,1-5,11,13H2,(H,21,25,27)/b18-10+.
What are the key properties of (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 414.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[[1-(cyclohexylmethyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87687396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).