2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide

C25H23FN4O2S — CID 42993861

IUPAC2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccccn2)cc1C
InChIInChI=1S/C25H23FN4O2S/c1-16-6-9-20(13-17(16)2)29-25-30(15-21-5-3-4-12-27-21)24(32)22(33-25)14-23(31)28-19-10-7-18(26)8-11-19/h3-13,22H,14-15H2,1-2H3,(H,28,31)/b29-25-
InChIKeyKTAYXDRHMHGOII-GNVQSUKOSA-N
MW462.55 g/mol
LogP5.00
Rot. Bonds6

About 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide

2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 42993861) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
PubChem CID42993861
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Name2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccccn2)cc1C
InChIInChI=1S/C25H23FN4O2S/c1-16-6-9-20(13-17(16)2)29-25-30(15-21-5-3-4-12-27-21)24(32)22(33-25)14-23(31)28-19-10-7-18(26)8-11-19/h3-13,22H,14-15H2,1-2H3,(H,28,31)/b29-25-
InChIKeyKTAYXDRHMHGOII-GNVQSUKOSA-N
XLogP5.00
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-pyridin-2-ylphenyl)acetamide
CID 71601107
2-[2-(2-methylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-naphthalen-2-ylacetamide
CID 4022978
N-(2,6-dimethylphenyl)-2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-(2-pyridin-2-ylethyl)-1,3-thiazolidin-5-yl]acetamide
CID 4204136
N-(2-bromophenyl)-2-[2-naphthalen-1-ylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
CID 5145891
N-(4-isopropylphenyl)-2-((2-oxo-1-(pyridin-2-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 16032792
N-(3-fluoro-4-methylphenyl)-2-((2-oxo-1-(pyridin-2-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 16032818
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-(2-pyridinylmethylene)-1,3-thiazolidin-3-yl]acetamide
CID 1810799
3-(Naphthalen-2-YL)-2-(pyridin-2-YL)-1,3-thiazolidin-4-one
CID 4248965
N-(3,4-Dimethyl-phenyl)-N-[(4-fluoro-benzylcarbamoyl)-methyl]-N'-pyridin-2-yl-succinamide
CID 3204837
N-(4-fluorophenyl)-2-[4-oxo-2-phenylimino-3-(2-pyridin-2-ylethyl)-1,3-thiazolidin-5-yl]acetamide
CID 3997490
N-(2,3-dimethylphenyl)-2-((2-oxo-1-(pyridin-2-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 16032836
N-(4-ethylphenyl)-2-((2-oxo-1-(pyridin-2-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 16032858

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide (CID 42993861) is 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is Cc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccccn2)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is KTAYXDRHMHGOII-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-16-6-9-20(13-17(16)2)29-25-30(15-21-5-3-4-12-27-21)24(32)22(33-25)14-23(31)28-19-10-7-18(26)8-11-19/h3-13,22H,14-15H2,1-2H3,(H,28,31)/b29-25-.
What are the key properties of 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide?
2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 462.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)imino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 42993861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).