methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate

C22H23Cl2F3N4O6S2 — CID 121310139

IUPACmethyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)OC)o3)nc2CO)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C22H23Cl2F3N4O6S2/c1-5-13(22(25,26)27)31-39(34,35)12-7-6-10(15(23)16(12)24)17-11(9-32)28-19(38-17)18-30-29-14(37-18)8-21(2,3)20(33)36-4/h6-7,13,31-32H,5,8-9H2,1-4H3/t13-/m0/s1
InChIKeyHFPWIXVMRJKDIX-ZDUSSCGKSA-N
MW631.48 g/mol
LogP5.02
Rot. Bonds10

About methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate

methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate (PubChem CID 121310139) has the molecular formula C22H23Cl2F3N4O6S2 and a molecular weight of 631.48 g/mol. Its IUPAC name is methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate
PubChem CID121310139
Molecular FormulaC22H23Cl2F3N4O6S2
Molecular Weight631.48 g/mol
Exact Mass630.04
IUPAC Namemethyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)OC)o3)nc2CO)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C22H23Cl2F3N4O6S2/c1-5-13(22(25,26)27)31-39(34,35)12-7-6-10(15(23)16(12)24)17-11(9-32)28-19(38-17)18-30-29-14(37-18)8-21(2,3)20(33)36-4/h6-7,13,31-32H,5,8-9H2,1-4H3/t13-/m0/s1
InChIKeyHFPWIXVMRJKDIX-ZDUSSCGKSA-N
XLogP5.02
TPSA144.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate (CID 121310139) is methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)OC)o3)nc2CO)c(Cl)c1Cl)C(F)(F)F.
What is the InChIKey of methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is HFPWIXVMRJKDIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23Cl2F3N4O6S2/c1-5-13(22(25,26)27)31-39(34,35)12-7-6-10(15(23)16(12)24)17-11(9-32)28-19(38-17)18-30-29-14(37-18)8-21(2,3)20(33)36-4/h6-7,13,31-32H,5,8-9H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate?
methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 631.48 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluorobutan-2-yl]sulfamoyl]phenyl]-4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 121310139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).