(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C20H17Cl2NO4S — CID 126046145

IUPAC(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(CCOc2ccc(C)cc2)C1=O
InChIInChI=1S/C20H17Cl2NO4S/c1-12-3-5-15(6-4-12)27-8-7-23-19(24)17(28-20(23)25)10-13-9-14(21)11-16(22)18(13)26-2/h3-6,9-11H,7-8H2,1-2H3/b17-10-
InChIKeyXHISQDDYAXGPCG-YVLHZVERSA-N
MW438.33 g/mol
LogP5.43
Rot. Bonds6

About (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126046145) has the molecular formula C20H17Cl2NO4S and a molecular weight of 438.33 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126046145
Molecular FormulaC20H17Cl2NO4S
Molecular Weight438.33 g/mol
Exact Mass437.03
IUPAC Name(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(CCOc2ccc(C)cc2)C1=O
InChIInChI=1S/C20H17Cl2NO4S/c1-12-3-5-15(6-4-12)27-8-7-23-19(24)17(28-20(23)25)10-13-9-14(21)11-16(22)18(13)26-2/h3-6,9-11H,7-8H2,1-2H3/b17-10-
InChIKeyXHISQDDYAXGPCG-YVLHZVERSA-N
XLogP5.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928739
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 2179354
(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126077759
(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 50865884
5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 3588722
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126143004
(5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2195791
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058755
(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126130966
(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1326126
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058314
(5E)-3-[2-(4-chlorophenoxy)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1206945

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126046145) is (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is COc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(CCOc2ccc(C)cc2)C1=O.
What is the InChIKey of (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XHISQDDYAXGPCG-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17Cl2NO4S/c1-12-3-5-15(6-4-12)27-8-7-23-19(24)17(28-20(23)25)10-13-9-14(21)11-16(22)18(13)26-2/h3-6,9-11H,7-8H2,1-2H3/b17-10-.
What are the key properties of (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.33 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126046145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).