5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

C25H21FN2O2S — CID 16633846

IUPAC5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\SC(CC(=O)c3ccc(F)cc3)C(=O)N2c2cccc(C)c2)c1
InChIInChI=1S/C25H21FN2O2S/c1-16-5-3-7-20(13-16)27-25-28(21-8-4-6-17(2)14-21)24(30)23(31-25)15-22(29)18-9-11-19(26)12-10-18/h3-14,23H,15H2,1-2H3/b27-25-
InChIKeyHLLPOEAJPIUFPK-RFBIWTDZSA-N
MW432.52 g/mol
LogP5.85
Rot. Bonds5

About 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 16633846) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID16633846
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\SC(CC(=O)c3ccc(F)cc3)C(=O)N2c2cccc(C)c2)c1
InChIInChI=1S/C25H21FN2O2S/c1-16-5-3-7-20(13-16)27-25-28(21-8-4-6-17(2)14-21)24(30)23(31-25)15-22(29)18-9-11-19(26)12-10-18/h3-14,23H,15H2,1-2H3/b27-25-
InChIKeyHLLPOEAJPIUFPK-RFBIWTDZSA-N
XLogP5.85
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 16633849
3-(3-methylphenyl)-2-(3-methylphenyl)imino-5-(2-oxo-2-thiophen-2-ylethyl)-1,3-thiazolidin-4-one
CID 16633843
(5S)-3-(4-ethoxyphenyl)-2-(4-ethoxyphenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 41180381
N-(4-fluorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 42990803
N-(4-fluorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide
CID 42990807
(5R)-2-(4-fluorophenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 8002799
5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 16633868
N-methyl-2-[(5R)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 1384539
2-[(5R)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 40555085
2-[(5S)-3-cyclopropyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8715564
3-(4-hydroxyphenyl)-2-(4-hydroxyphenyl)imino-5-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,3-thiazolidin-4-one
CID 16633709
2-[(5S)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 1243248

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 16633846) is 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\SC(CC(=O)c3ccc(F)cc3)C(=O)N2c2cccc(C)c2)c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is HLLPOEAJPIUFPK-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c1-16-5-3-7-20(13-16)27-25-28(21-8-4-6-17(2)14-21)24(30)23(31-25)15-22(29)18-9-11-19(26)12-10-18/h3-14,23H,15H2,1-2H3/b27-25-.
What are the key properties of 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 432.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 16633846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).