(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H18ClNO3S2 — CID 1342061

IUPAC(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1O
InChIInChI=1S/C17H18ClNO3S2/c1-22-13-8-10(7-12(18)15(13)20)9-14-16(21)19(17(23)24-14)11-5-3-2-4-6-11/h7-9,11,20H,2-6H2,1H3/b14-9+
InChIKeyJDGBVQNBSVIAIO-NTEUORMPSA-N
MW383.92 g/mol
LogP4.59
Rot. Bonds3

About (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1342061) has the molecular formula C17H18ClNO3S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1342061
Molecular FormulaC17H18ClNO3S2
Molecular Weight383.92 g/mol
Exact Mass383.04
IUPAC Name(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1O
InChIInChI=1S/C17H18ClNO3S2/c1-22-13-8-10(7-12(18)15(13)20)9-14-16(21)19(17(23)24-14)11-5-3-2-4-6-11/h7-9,11,20H,2-6H2,1H3/b14-9+
InChIKeyJDGBVQNBSVIAIO-NTEUORMPSA-N
XLogP4.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.59
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-benzyl-5-(3-chloro-4-hydroxy-5-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1341927
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231261
(5Z)-5-(3-chloro-5-ethoxy-4-hydroxybenzylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 2301508
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1340108
2-[(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1360904
3-Cyclohexyl-5-(3-ethoxy-4-hydroxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1202315
5-(4-Hydroxy-3-methoxybenzylidene)-3-pentyl-2-thioxo-1,3-thiazolidin-4-one
CID 6078884
3-Hexyl-5-(4-hydroxy-3-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 6181409
(5Z)-3-(2-chlorobenzyl)-5-(3-hydroxy-4-methoxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 1346735
(5Z)-3-(4-chlorobenzyl)-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 5831489
5-{3-Chloro-4-[(2-fluorobenzyl)oxy]-5-methoxybenzylidene}-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 2271412
5-{3-Chloro-5-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 2272610

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1342061) is (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(Cl)c1O.
What is the InChIKey of (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JDGBVQNBSVIAIO-NTEUORMPSA-N. The full InChI is InChI=1S/C17H18ClNO3S2/c1-22-13-8-10(7-12(18)15(13)20)9-14-16(21)19(17(23)24-14)11-5-3-2-4-6-11/h7-9,11,20H,2-6H2,1H3/b14-9+.
What are the key properties of (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 383.92 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1342061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).