(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C16H16ClNO4S — CID 1210184

IUPAC(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC)c(OC)c2)C1=O
InChIInChI=1S/C16H16ClNO4S/c1-4-6-18-15(19)13(23-16(18)20)9-10-7-11(17)14(22-5-2)12(8-10)21-3/h4,7-9H,1,5-6H2,2-3H3/b13-9+
InChIKeySBWABEALMCRVCO-UKTHLTGXSA-N
MW353.83 g/mol
LogP3.97
Rot. Bonds6

About (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 1210184) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID1210184
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC)c(OC)c2)C1=O
InChIInChI=1S/C16H16ClNO4S/c1-4-6-18-15(19)13(23-16(18)20)9-10-7-11(17)14(22-5-2)12(8-10)21-3/h4,7-9H,1,5-6H2,2-3H3/b13-9+
InChIKeySBWABEALMCRVCO-UKTHLTGXSA-N
XLogP3.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-propan-2-yloxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1210027
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073511
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6055102
(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126064664
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348512
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357247
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665832
(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126063960
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126074509
(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126072712
(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126107420
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 1210184) is (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC)c(OC)c2)C1=O.
What is the InChIKey of (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is SBWABEALMCRVCO-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-4-6-18-15(19)13(23-16(18)20)9-10-7-11(17)14(22-5-2)12(8-10)21-3/h4,7-9H,1,5-6H2,2-3H3/b13-9+.
What are the key properties of (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 353.83 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1210184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).