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

C16H17NO3S2 — CID 1357362

IUPAC(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C16H17NO3S2/c18-12-7-6-10(8-13(12)19)9-14-15(20)17(16(21)22-14)11-4-2-1-3-5-11/h6-9,11,18-19H,1-5H2/b14-9-
InChIKeyGTSZDLFMMXGVJE-ZROIWOOFSA-N
MW335.45 g/mol
LogP3.63
Rot. Bonds2

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

(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1357362) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1357362
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C16H17NO3S2/c18-12-7-6-10(8-13(12)19)9-14-15(20)17(16(21)22-14)11-4-2-1-3-5-11/h6-9,11,18-19H,1-5H2/b14-9-
InChIKeyGTSZDLFMMXGVJE-ZROIWOOFSA-N
XLogP3.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-cyclohexyl-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1341138
(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202314
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275129
3-cyclohexyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4033615
(5E)-3-cyclohexyl-5-[[4-(4-fluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453201
3-cyclopentyl-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3256788
methyl 4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 18774071
5-[(4-chloro-3-nitrophenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4158038
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3985975
3-cyclopentyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4895693
(5E)-3-cyclopentyl-5-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947617
(5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350543

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1357362) is (5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1C1CCCCC1.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GTSZDLFMMXGVJE-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H17NO3S2/c18-12-7-6-10(8-13(12)19)9-14-15(20)17(16(21)22-14)11-4-2-1-3-5-11/h6-9,11,18-19H,1-5H2/b14-9-.
What are the key properties of (5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 335.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1357362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).