butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate

C18H19NO4S — CID 126220162

IUPACbutyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O
InChIInChI=1S/C18H19NO4S/c1-2-3-12-23-16(20)13-19-17(21)15(24-18(19)22)11-7-10-14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3/b10-7-,15-11+
InChIKeyUSCRTIZQHJUIOK-UAABIVIQSA-N
MW345.42 g/mol
LogP3.62
Rot. Bonds7

About butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate

butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 126220162) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID126220162
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namebutyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCCCOC(=O)CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O
InChIInChI=1S/C18H19NO4S/c1-2-3-12-23-16(20)13-19-17(21)15(24-18(19)22)11-7-10-14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3/b10-7-,15-11+
InChIKeyUSCRTIZQHJUIOK-UAABIVIQSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2180071
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
butyl 2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209347
butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126344959
4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 154810590
5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3545708
(5Z)-3-butyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188149
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126339420
butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713869
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,2,4-triazol-4-yl)acetamide
CID 1383559
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162672

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate (CID 126220162) is butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate is CCCCOC(=O)CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O.
What is the InChIKey of butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is USCRTIZQHJUIOK-UAABIVIQSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-2-3-12-23-16(20)13-19-17(21)15(24-18(19)22)11-7-10-14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3/b10-7-,15-11+.
What are the key properties of butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate?
butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 345.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126220162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).