(5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H13Cl2NO4S — CID 18840930

IUPAC(5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O
InChIInChI=1S/C18H13Cl2NO4S/c1-2-25-15-7-10(3-6-14(15)22)8-16-17(23)21(18(24)26-16)11-4-5-12(19)13(20)9-11/h3-9,22H,2H2,1H3/b16-8-
InChIKeyGJAJBFBKNHEANO-PXNMLYILSA-N
MW410.28 g/mol
LogP5.34
Rot. Bonds4

About (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18840930) has the molecular formula C18H13Cl2NO4S and a molecular weight of 410.28 g/mol. Its IUPAC name is (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18840930
Molecular FormulaC18H13Cl2NO4S
Molecular Weight410.28 g/mol
Exact Mass408.99
IUPAC Name(5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O
InChIInChI=1S/C18H13Cl2NO4S/c1-2-25-15-7-10(3-6-14(15)22)8-16-17(23)21(18(24)26-16)11-4-5-12(19)13(20)9-11/h3-9,22H,2H2,1H3/b16-8-
InChIKeyGJAJBFBKNHEANO-PXNMLYILSA-N
XLogP5.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(3,4-dichlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840948
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719520
(5E)-3-(4-chlorophenyl)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87241484
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1332240
(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1383634
(5Z)-3-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352227
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2022309
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637
(5Z)-3-(2-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387054
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2770030
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387485

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18840930) is (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O.
What is the InChIKey of (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GJAJBFBKNHEANO-PXNMLYILSA-N. The full InChI is InChI=1S/C18H13Cl2NO4S/c1-2-25-15-7-10(3-6-14(15)22)8-16-17(23)21(18(24)26-16)11-4-5-12(19)13(20)9-11/h3-9,22H,2H2,1H3/b16-8-.
What are the key properties of (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 410.28 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).