(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C16H18ClNO4S — CID 126107420

IUPAC(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C1=O
InChIInChI=1S/C16H18ClNO4S/c1-5-18-15(19)13(23-16(18)20)8-10-6-11(17)14(22-9(2)3)12(7-10)21-4/h6-9H,5H2,1-4H3/b13-8+
InChIKeyPKCZYDUJEIJTBA-MDWZMJQESA-N
MW355.84 g/mol
LogP4.19
Rot. Bonds5

About (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126107420) has the molecular formula C16H18ClNO4S and a molecular weight of 355.84 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126107420
Molecular FormulaC16H18ClNO4S
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC Name(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C1=O
InChIInChI=1S/C16H18ClNO4S/c1-5-18-15(19)13(23-16(18)20)8-10-6-11(17)14(22-9(2)3)12(7-10)21-4/h6-9H,5H2,1-4H3/b13-8+
InChIKeyPKCZYDUJEIJTBA-MDWZMJQESA-N
XLogP4.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 54.19
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-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3309417
2-[(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126252044
(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1210027
methyl (2R)-2-[(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210462
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 124550005
(5Z)-3-[(4-bromophenyl)methyl]-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126383218
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075298
methyl 5-[[5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3889900
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126021035
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126138356
(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124550463
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1210184

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126107420) is (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C1=O.
What is the InChIKey of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is PKCZYDUJEIJTBA-MDWZMJQESA-N. The full InChI is InChI=1S/C16H18ClNO4S/c1-5-18-15(19)13(23-16(18)20)8-10-6-11(17)14(22-9(2)3)12(7-10)21-4/h6-9H,5H2,1-4H3/b13-8+.
What are the key properties of (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 355.84 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126107420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).