2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate

C16H17FN2O3S — CID 18824526

IUPAC2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate
SMILESC=CCN1C(=O)C(CCOC(C)=O)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O3S/c1-3-9-19-15(21)14(8-10-22-11(2)20)23-16(19)18-13-6-4-12(17)5-7-13/h3-7,14H,1,8-10H2,2H3/b18-16-
InChIKeyNQTCMGFYYXFIJG-VLGSPTGOSA-N
MW336.39 g/mol
LogP2.90
Rot. Bonds6

About 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate

2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate (PubChem CID 18824526) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate
PubChem CID18824526
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate
SMILESC=CCN1C(=O)C(CCOC(C)=O)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C16H17FN2O3S/c1-3-9-19-15(21)14(8-10-22-11(2)20)23-16(19)18-13-6-4-12(17)5-7-13/h3-7,14H,1,8-10H2,2H3/b18-16-
InChIKeyNQTCMGFYYXFIJG-VLGSPTGOSA-N
XLogP2.90
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18824510
(5R)-2-(4-fluorophenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 8002799
N-(4-fluorophenyl)-2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1299861
2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 41140769
N-(4-fluorophenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990606
N-(4-fluorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 42990803
N-(4-methylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715863
N-(2-fluorophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974369
5-(2-hydroxyethyl)-2-naphthalen-1-ylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18824515
2-[(5R)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28776722
5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 2856475
2-[(5S)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28776725

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate?
The IUPAC name of 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate (CID 18824526) is 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate.
What is the SMILES notation for 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate?
The canonical SMILES for 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate is C=CCN1C(=O)C(CCOC(C)=O)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate?
The InChIKey is NQTCMGFYYXFIJG-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-3-9-19-15(21)14(8-10-22-11(2)20)23-16(19)18-13-6-4-12(17)5-7-13/h3-7,14H,1,8-10H2,2H3/b18-16-.
What are the key properties of 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate?
2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate has a molecular weight of 336.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]ethyl acetate is sourced from PubChem (CID 18824526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).