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

C15H14ClNO4S — CID 126072712

IUPAC(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(OC)c(OC)cc2Cl)C1=O
InChIInChI=1S/C15H14ClNO4S/c1-4-5-17-14(18)13(22-15(17)19)7-9-6-11(20-2)12(21-3)8-10(9)16/h4,6-8H,1,5H2,2-3H3/b13-7+
InChIKeyBVINRKUSMAVUNJ-NTUHNPAUSA-N
MW339.80 g/mol
LogP3.58
Rot. Bonds5

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

(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126072712) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is (5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126072712
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cc(OC)c(OC)cc2Cl)C1=O
InChIInChI=1S/C15H14ClNO4S/c1-4-5-17-14(18)13(22-15(17)19)7-9-6-11(20-2)12(21-3)8-10(9)16/h4,6-8H,1,5H2,2-3H3/b13-7+
InChIKeyBVINRKUSMAVUNJ-NTUHNPAUSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.58
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

(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126208101
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126110152
5-[(2,4-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 53447609
3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902531
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1307886
3-prop-2-enyl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4573421
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1210184
(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126109329
(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126070600
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126069943
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1235596
tert-butyl 2-[(5Z)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 17046969

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126072712) is (5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(OC)c(OC)cc2Cl)C1=O.
What is the InChIKey of (5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is BVINRKUSMAVUNJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-4-5-17-14(18)13(22-15(17)19)7-9-6-11(20-2)12(21-3)8-10(9)16/h4,6-8H,1,5H2,2-3H3/b13-7+.
What are the key properties of (5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 339.80 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126072712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).