propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C17H18ClNO5S — CID 1228040

IUPACpropan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O
InChIInChI=1S/C17H18ClNO5S/c1-4-23-13-6-5-12(18)7-11(13)8-14-16(21)19(17(22)25-14)9-15(20)24-10(2)3/h5-8,10H,4,9H2,1-3H3/b14-8+
InChIKeyGWMCZHDQWHUGKZ-RIYZIHGNSA-N
MW383.85 g/mol
LogP3.73
Rot. Bonds6

About propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 1228040) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID1228040
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Namepropan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O
InChIInChI=1S/C17H18ClNO5S/c1-4-23-13-6-5-12(18)7-11(13)8-14-16(21)19(17(22)25-14)9-15(20)24-10(2)3/h5-8,10H,4,9H2,1-3H3/b14-8+
InChIKeyGWMCZHDQWHUGKZ-RIYZIHGNSA-N
XLogP3.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

propan-2-yl 2-[(5E)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126173471
propan-2-yl 2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642390
propan-2-yl 2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642475
ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126049517
propan-2-yl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642153
propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641926
propan-2-yl 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641999
propan-2-yl 2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642657
(5E)-3-[(2R)-butan-2-yl]-5-[(5-chloro-2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126103457
propan-2-yl 2-[(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126095718
2-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 126092074
propan-2-yl 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642677

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 1228040) is propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O.
What is the InChIKey of propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is GWMCZHDQWHUGKZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-4-23-13-6-5-12(18)7-11(13)8-14-16(21)19(17(22)25-14)9-15(20)24-10(2)3/h5-8,10H,4,9H2,1-3H3/b14-8+.
What are the key properties of propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 383.85 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1228040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).