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

C16H18ClNO4S — CID 126065596

IUPAC(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O
InChIInChI=1S/C16H18ClNO4S/c1-3-5-6-18-15(20)13(23-16(18)21)9-10-7-11(17)14(19)12(8-10)22-4-2/h7-9,19H,3-6H2,1-2H3/b13-9-
InChIKeyVIHUMLFANCWNDS-LCYFTJDESA-N
MW355.84 g/mol
LogP4.28
Rot. Bonds6

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

(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126065596) has the molecular formula C16H18ClNO4S and a molecular weight of 355.84 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126065596
Molecular FormulaC16H18ClNO4S
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC Name(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCN1C(=O)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O
InChIInChI=1S/C16H18ClNO4S/c1-3-5-6-18-15(20)13(23-16(18)21)9-10-7-11(17)14(19)12(8-10)22-4-2/h7-9,19H,3-6H2,1-2H3/b13-9-
InChIKeyVIHUMLFANCWNDS-LCYFTJDESA-N
XLogP4.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 54.28
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

(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126260610
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218205
(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126064664
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 2910981
2-[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 5068425
2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126345889
(5E)-3-butyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821245
2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126358856
methyl 2-chloro-5-[[2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126157362
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
(5Z)-3-butyl-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126060164
(5Z)-3-butyl-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2177910

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126065596) is (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2cc(Cl)c(O)c(OCC)c2)C1=O.
What is the InChIKey of (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VIHUMLFANCWNDS-LCYFTJDESA-N. The full InChI is InChI=1S/C16H18ClNO4S/c1-3-5-6-18-15(20)13(23-16(18)21)9-10-7-11(17)14(19)12(8-10)22-4-2/h7-9,19H,3-6H2,1-2H3/b13-9-.
What are the key properties of (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 355.84 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126065596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).