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

C22H22FN3O2S — CID 2700552

IUPAC2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cc(C)cc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2C2CC2)c1
InChIInChI=1S/C22H22FN3O2S/c1-13-9-14(2)11-15(10-13)24-22-26(16-7-8-16)21(28)19(29-22)12-20(27)25-18-6-4-3-5-17(18)23/h3-6,9-11,16,19H,7-8,12H2,1-2H3,(H,25,27)/b24-22-/t19-/m0/s1
InChIKeyLAIAFBFPYZOREU-COPMAWBXSA-N
MW411.50 g/mol
LogP4.57
Rot. Bonds5

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

2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 2700552) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
PubChem CID2700552
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cc(C)cc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2C2CC2)c1
InChIInChI=1S/C22H22FN3O2S/c1-13-9-14(2)11-15(10-13)24-22-26(16-7-8-16)21(28)19(29-22)12-20(27)25-18-6-4-3-5-17(18)23/h3-6,9-11,16,19H,7-8,12H2,1-2H3,(H,25,27)/b24-22-/t19-/m0/s1
InChIKeyLAIAFBFPYZOREU-COPMAWBXSA-N
XLogP4.57
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S)-3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 2372205
2-[(5R)-3-cyclopropyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 8715957
2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 3499708
2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715778
2-[(5S)-3-cyclopropyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8715564
2-[3-cyclopropyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42990676
2-[(5S)-3-cyclopropyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715693
N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 5057322
2-[(5R)-3-cyclopropyl-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 8716025
N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 42994132
2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8825808
2-[(5S)-3-butyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 7973963

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide (CID 2700552) is 2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is Cc1cc(C)cc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2C2CC2)c1.
What is the InChIKey of 2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is LAIAFBFPYZOREU-COPMAWBXSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13-9-14(2)11-15(10-13)24-22-26(16-7-8-16)21(28)19(29-22)12-20(27)25-18-6-4-3-5-17(18)23/h3-6,9-11,16,19H,7-8,12H2,1-2H3,(H,25,27)/b24-22-/t19-/m0/s1.
What are the key properties of 2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide?
2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 411.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 2700552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).