(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H14ClNO3S2 — CID 2301508

IUPAC(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Cl)c1O
InChIInChI=1S/C14H14ClNO3S2/c1-3-16-13(18)11(21-14(16)20)7-8-5-9(15)12(17)10(6-8)19-4-2/h5-7,17H,3-4H2,1-2H3/b11-7-
InChIKeyBYVWTLUIJSVEAK-XFFZJAGNSA-N
MW343.86 g/mol
LogP3.67
Rot. Bonds4

About (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2301508) has the molecular formula C14H14ClNO3S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2301508
Molecular FormulaC14H14ClNO3S2
Molecular Weight343.86 g/mol
Exact Mass343.01
IUPAC Name(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Cl)c1O
InChIInChI=1S/C14H14ClNO3S2/c1-3-16-13(18)11(21-14(16)20)7-8-5-9(15)12(17)10(6-8)19-4-2/h5-7,17H,3-4H2,1-2H3/b11-7-
InChIKeyBYVWTLUIJSVEAK-XFFZJAGNSA-N
XLogP3.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.67
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)-3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145707
(5Z)-5-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140896881
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342061
5-(3-Chloro-4-hydroxy-5-methoxybenzylidene)-3-(4-fluorobenzyl)-1,3-thiazolidine-2,4-dione
CID 1231261
(5E)-5-(3-chloro-4,5-diethoxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 1232220
(5Z)-3-ethyl-5-(3-hydroxy-4-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 2170892
(5Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-propyl-2-thioxo-1,3-thiazolidin-4-one
CID 2132023
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351070
3-Ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2831557
2-[(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1360904
(5Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-4-one
CID 1369703

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2301508) is (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Cl)c1O.
What is the InChIKey of (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BYVWTLUIJSVEAK-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H14ClNO3S2/c1-3-16-13(18)11(21-14(16)20)7-8-5-9(15)12(17)10(6-8)19-4-2/h5-7,17H,3-4H2,1-2H3/b11-7-.
What are the key properties of (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.86 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2301508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).