5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide

C19H22ClF3N2O3S — CID 24968848

IUPAC5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCC1(C)CN(C[C@H]2CCCO2)/C(=N\C(=O)c2cc(Cl)ccc2OCC(F)(F)F)S1
InChIInChI=1S/C19H22ClF3N2O3S/c1-18(2)10-25(9-13-4-3-7-27-13)17(29-18)24-16(26)14-8-12(20)5-6-15(14)28-11-19(21,22)23/h5-6,8,13H,3-4,7,9-11H2,1-2H3/b24-17+/t13-/m1/s1
InChIKeyQSFVCPUIQPBYHD-MDLWCUQPSA-N
MW450.91 g/mol
LogP4.78
Rot. Bonds5

About 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide

5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 24968848) has the molecular formula C19H22ClF3N2O3S and a molecular weight of 450.91 g/mol. Its IUPAC name is 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide
PubChem CID24968848
Molecular FormulaC19H22ClF3N2O3S
Molecular Weight450.91 g/mol
Exact Mass450.10
IUPAC Name5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCC1(C)CN(C[C@H]2CCCO2)/C(=N\C(=O)c2cc(Cl)ccc2OCC(F)(F)F)S1
InChIInChI=1S/C19H22ClF3N2O3S/c1-18(2)10-25(9-13-4-3-7-27-13)17(29-18)24-16(26)14-8-12(20)5-6-15(14)28-11-19(21,22)23/h5-6,8,13H,3-4,7,9-11H2,1-2H3/b24-17+/t13-/m1/s1
InChIKeyQSFVCPUIQPBYHD-MDLWCUQPSA-N
XLogP4.78
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide (CID 24968848) is 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide is CC1(C)CN(C[C@H]2CCCO2)/C(=N\C(=O)c2cc(Cl)ccc2OCC(F)(F)F)S1.
What is the InChIKey of 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is QSFVCPUIQPBYHD-MDLWCUQPSA-N. The full InChI is InChI=1S/C19H22ClF3N2O3S/c1-18(2)10-25(9-13-4-3-7-27-13)17(29-18)24-16(26)14-8-12(20)5-6-15(14)28-11-19(21,22)23/h5-6,8,13H,3-4,7,9-11H2,1-2H3/b24-17+/t13-/m1/s1.
What are the key properties of 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide?
5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 450.91 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-2-ylidene]-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 24968848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).