2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone

C20H20FN5OS2 — CID 41210663

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCS[C@@H]2c2ccccc2F)c1C
InChIInChI=1S/C20H20FN5OS2/c1-13-6-5-9-17(14(13)2)26-20(22-23-24-26)29-12-18(27)25-10-11-28-19(25)15-7-3-4-8-16(15)21/h3-9,19H,10-12H2,1-2H3/t19-/m1/s1
InChIKeyMSBMYTWYVVCZQE-LJQANCHMSA-N
MW429.55 g/mol
LogP3.78
Rot. Bonds5

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone (PubChem CID 41210663) has the molecular formula C20H20FN5OS2 and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
PubChem CID41210663
Molecular FormulaC20H20FN5OS2
Molecular Weight429.55 g/mol
Exact Mass429.11
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCS[C@@H]2c2ccccc2F)c1C
InChIInChI=1S/C20H20FN5OS2/c1-13-6-5-9-17(14(13)2)26-20(22-23-24-26)29-12-18(27)25-10-11-28-19(25)15-7-3-4-8-16(15)21/h3-9,19H,10-12H2,1-2H3/t19-/m1/s1
InChIKeyMSBMYTWYVVCZQE-LJQANCHMSA-N
XLogP3.78
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 41210666
1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17400749
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-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40744533
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
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 9205950
1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25354554
4-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 8934372
3-(2-fluorophenyl)-2-[2-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41355080
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8799158
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone
CID 47079863

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone (CID 41210663) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone is Cc1cccc(-n2nnnc2SCC(=O)N2CCS[C@@H]2c2ccccc2F)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is MSBMYTWYVVCZQE-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20FN5OS2/c1-13-6-5-9-17(14(13)2)26-20(22-23-24-26)29-12-18(27)25-10-11-28-19(25)15-7-3-4-8-16(15)21/h3-9,19H,10-12H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 429.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 41210663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).