(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C20H17ClFNO4S — CID 126350587

IUPAC(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2ccc(OC)c(OCc3c(F)cccc3Cl)c2)C1=O
InChIInChI=1S/C20H17ClFNO4S/c1-3-23-19(24)18(28-20(23)25)10-12-7-8-16(26-2)17(9-12)27-11-13-14(21)5-4-6-15(13)22/h4-10H,3,11H2,1-2H3/b18-10+
InChIKeyHPCMWKZKGBJYKZ-VCHYOVAHSA-N
MW421.88 g/mol
LogP5.12
Rot. Bonds6

About (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126350587) has the molecular formula C20H17ClFNO4S and a molecular weight of 421.88 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126350587
Molecular FormulaC20H17ClFNO4S
Molecular Weight421.88 g/mol
Exact Mass421.06
IUPAC Name(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2ccc(OC)c(OCc3c(F)cccc3Cl)c2)C1=O
InChIInChI=1S/C20H17ClFNO4S/c1-3-23-19(24)18(28-20(23)25)10-12-7-8-16(26-2)17(9-12)27-11-13-14(21)5-4-6-15(13)22/h4-10H,3,11H2,1-2H3/b18-10+
InChIKeyHPCMWKZKGBJYKZ-VCHYOVAHSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.12
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

(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667570
propan-2-yl 2-[(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642761
3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4092001
(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871375
2-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50871132
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498727
(5Z)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346604
5-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 1284083
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075298
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873178
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6271561
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18773172

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126350587) is (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2ccc(OC)c(OCc3c(F)cccc3Cl)c2)C1=O.
What is the InChIKey of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is HPCMWKZKGBJYKZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H17ClFNO4S/c1-3-23-19(24)18(28-20(23)25)10-12-7-8-16(26-2)17(9-12)27-11-13-14(21)5-4-6-15(13)22/h4-10H,3,11H2,1-2H3/b18-10+.
What are the key properties of (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 421.88 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126350587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).