2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone

C17H19FN4OS2 — CID 40971974

IUPAC2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCc1nnc(SCC(=O)N2CCS[C@@H]2c2ccccc2F)n1C1CC1
InChIInChI=1S/C17H19FN4OS2/c1-11-19-20-17(22(11)12-6-7-12)25-10-15(23)21-8-9-24-16(21)13-4-2-3-5-14(13)18/h2-5,12,16H,6-10H2,1H3/t16-/m1/s1
InChIKeyFUXMLXWSQJQHIJ-MRXNPFEDSA-N
MW378.50 g/mol
LogP3.43
Rot. Bonds5

About 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone (PubChem CID 40971974) has the molecular formula C17H19FN4OS2 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
PubChem CID40971974
Molecular FormulaC17H19FN4OS2
Molecular Weight378.50 g/mol
Exact Mass378.10
IUPAC Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCc1nnc(SCC(=O)N2CCS[C@@H]2c2ccccc2F)n1C1CC1
InChIInChI=1S/C17H19FN4OS2/c1-11-19-20-17(22(11)12-6-7-12)25-10-15(23)21-8-9-24-16(21)13-4-2-3-5-14(13)18/h2-5,12,16H,6-10H2,1H3/t16-/m1/s1
InChIKeyFUXMLXWSQJQHIJ-MRXNPFEDSA-N
XLogP3.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40744533
1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25327317
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 9362611
1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17400749
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 41210666
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 41210663
1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25354554
1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17444540
3-(2-fluorophenyl)-2-[2-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41355080
1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 9322175
3-cyclopentyl-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 7283438
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 9248015

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone (CID 40971974) is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone is Cc1nnc(SCC(=O)N2CCS[C@@H]2c2ccccc2F)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is FUXMLXWSQJQHIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19FN4OS2/c1-11-19-20-17(22(11)12-6-7-12)25-10-15(23)21-8-9-24-16(21)13-4-2-3-5-14(13)18/h2-5,12,16H,6-10H2,1H3/t16-/m1/s1.
What are the key properties of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 378.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 40971974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).