(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H21NO3S2 — CID 1202314

IUPAC(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1O
InChIInChI=1S/C18H21NO3S2/c1-2-22-15-10-12(8-9-14(15)20)11-16-17(21)19(18(23)24-16)13-6-4-3-5-7-13/h8-11,13,20H,2-7H2,1H3/b16-11+
InChIKeyKSGNOHQIYOTGJE-LFIBNONCSA-N
MW363.50 g/mol
LogP4.32
Rot. Bonds4

About (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1202314) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1202314
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1O
InChIInChI=1S/C18H21NO3S2/c1-2-22-15-10-12(8-9-14(15)20)11-16-17(21)19(18(23)24-16)13-6-4-3-5-7-13/h8-11,13,20H,2-7H2,1H3/b16-11+
InChIKeyKSGNOHQIYOTGJE-LFIBNONCSA-N
XLogP4.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947601
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351027
ethyl 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873096
(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357362
(5Z)-3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353673
(5Z)-3-cyclopropyl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821249
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
(5E)-3-cyclohexyl-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1341138
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351315
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350543
methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126344671

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1202314) is (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1O.
What is the InChIKey of (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KSGNOHQIYOTGJE-LFIBNONCSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-2-22-15-10-12(8-9-14(15)20)11-16-17(21)19(18(23)24-16)13-6-4-3-5-7-13/h8-11,13,20H,2-7H2,1H3/b16-11+.
What are the key properties of (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 363.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1202314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).