4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile

C16H19F3N2O4S — CID 71010933

IUPAC4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H](O)[C@@H](O)C1CN(c2ccc(C#N)c(C(F)(F)F)c2)S(=O)(=O)C1C
InChIInChI=1S/C16H19F3N2O4S/c1-3-14(22)15(23)12-8-21(26(24,25)9(12)2)11-5-4-10(7-20)13(6-11)16(17,18)19/h4-6,9,12,14-15,22-23H,3,8H2,1-2H3/t9?,12?,14-,15+/m1/s1
InChIKeyTUOQMNOHRBWWAJ-BIAZGRCGSA-N
MW392.40 g/mol
LogP1.86
Rot. Bonds4

About 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 71010933) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID71010933
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@@H](O)[C@@H](O)C1CN(c2ccc(C#N)c(C(F)(F)F)c2)S(=O)(=O)C1C
InChIInChI=1S/C16H19F3N2O4S/c1-3-14(22)15(23)12-8-21(26(24,25)9(12)2)11-5-4-10(7-20)13(6-11)16(17,18)19/h4-6,9,12,14-15,22-23H,3,8H2,1-2H3/t9?,12?,14-,15+/m1/s1
InChIKeyTUOQMNOHRBWWAJ-BIAZGRCGSA-N
XLogP1.86
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R,2S,6R,7S,8S,9R)-8,9-dihydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 24851950
4-[(1R,2R,6R,7S,8S)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59707264
4-[(1S,2R,6R,7S,8R)-8-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268057
4-[(1S,2S,6R,7R,9R)-9-hydroxy-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 69268954
4-[(1S,2R,6R,7R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511090
4-[(1R,2S,6S,7R,8R)-8-hydroxy-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511319
4-[(1S,2S,6S,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 70838116
4-[(1R,2S,6S,7S,8R)-8-amino-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59529724
4-[(1R,2R,6R,7S,9R)-9-amino-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68506593
4-[(1R,2R,6R,7R)-7-methyl-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 59529725
4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56961126
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile (CID 71010933) is 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile is CC[C@@H](O)[C@@H](O)C1CN(c2ccc(C#N)c(C(F)(F)F)c2)S(=O)(=O)C1C.
What is the InChIKey of 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is TUOQMNOHRBWWAJ-BIAZGRCGSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-3-14(22)15(23)12-8-21(26(24,25)9(12)2)11-5-4-10(7-20)13(6-11)16(17,18)19/h4-6,9,12,14-15,22-23H,3,8H2,1-2H3/t9?,12?,14-,15+/m1/s1.
What are the key properties of 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 392.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71010933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).