(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H31NO2S2 — CID 6304550

IUPAC(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H31NO2S2/c1-2-3-4-5-6-10-19-29-23-15-13-22(14-16-23)20-24-25(28)27(26(30)31-24)18-17-21-11-8-7-9-12-21/h7-9,11-16,20H,2-6,10,17-19H2,1H3/b24-20-
InChIKeyNYMKBNPUZUQIKH-GFMRDNFCSA-N
MW453.67 g/mol
LogP6.87
Rot. Bonds12

About (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6304550) has the molecular formula C26H31NO2S2 and a molecular weight of 453.67 g/mol. Its IUPAC name is (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6304550
Molecular FormulaC26H31NO2S2
Molecular Weight453.67 g/mol
Exact Mass453.18
IUPAC Name(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C26H31NO2S2/c1-2-3-4-5-6-10-19-29-23-15-13-22(14-16-23)20-24-25(28)27(26(30)31-24)18-17-21-11-8-7-9-12-21/h7-9,11-16,20H,2-6,10,17-19H2,1H3/b24-20-
InChIKeyNYMKBNPUZUQIKH-GFMRDNFCSA-N
XLogP6.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-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-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910408
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
2-[(5E)-5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 45054032
(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2021423
(5Z)-3-methyl-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6133584
(5Z)-3-heptyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43833899
(5Z)-3-decyl-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 43833901
6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195805
2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2261463
3-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198514
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6304550) is (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NYMKBNPUZUQIKH-GFMRDNFCSA-N. The full InChI is InChI=1S/C26H31NO2S2/c1-2-3-4-5-6-10-19-29-23-15-13-22(14-16-23)20-24-25(28)27(26(30)31-24)18-17-21-11-8-7-9-12-21/h7-9,11-16,20H,2-6,10,17-19H2,1H3/b24-20-.
What are the key properties of (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.67 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6304550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).