(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H18ClNO4S — CID 1332240

IUPAC(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC
InChIInChI=1S/C20H18ClNO4S/c1-3-25-16-9-8-13(10-17(16)26-4-2)11-18-19(23)22(20(24)27-18)15-7-5-6-14(21)12-15/h5-12H,3-4H2,1-2H3/b18-11+
InChIKeyFZOUXUKGASRZRF-WOJGMQOQSA-N
MW403.89 g/mol
LogP5.38
Rot. Bonds6

About (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1332240) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1332240
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC
InChIInChI=1S/C20H18ClNO4S/c1-3-25-16-9-8-13(10-17(16)26-4-2)11-18-19(23)22(20(24)27-18)15-7-5-6-14(21)12-15/h5-12H,3-4H2,1-2H3/b18-11+
InChIKeyFZOUXUKGASRZRF-WOJGMQOQSA-N
XLogP5.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 55.38
H-Bond Donors ≤ 50
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

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 4753318
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 124653534
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215547
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837276
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 4179896
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126218978
3-(4-chlorophenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2901154
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2910899
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837290
3-(3-chlorophenyl)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5001585

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1332240) is (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FZOUXUKGASRZRF-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-3-25-16-9-8-13(10-17(16)26-4-2)11-18-19(23)22(20(24)27-18)15-7-5-6-14(21)12-15/h5-12H,3-4H2,1-2H3/b18-11+.
What are the key properties of (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 403.89 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1332240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).