2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone

C21H23ClN2O2S — CID 7915996

IUPAC2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone
SMILESCC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C21H23ClN2O2S/c1-4-17-13-27-21(23-16-7-5-6-14(2)10-16)24(17)20(25)12-26-18-8-9-19(22)15(3)11-18/h5-11,17H,4,12-13H2,1-3H3/b23-21-/t17-/m1/s1
InChIKeyNQGIIURUYBACLB-JEBJBBSMSA-N
MW402.95 g/mol
LogP5.38
Rot. Bonds5

About 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone (PubChem CID 7915996) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone
PubChem CID7915996
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone
SMILESCC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C21H23ClN2O2S/c1-4-17-13-27-21(23-16-7-5-6-14(2)10-16)24(17)20(25)12-26-18-8-9-19(22)15(3)11-18/h5-11,17H,4,12-13H2,1-3H3/b23-21-/t17-/m1/s1
InChIKeyNQGIIURUYBACLB-JEBJBBSMSA-N
XLogP5.38
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.38
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 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone (CID 7915996) is 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone is CC[C@@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is NQGIIURUYBACLB-JEBJBBSMSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-4-17-13-27-21(23-16-7-5-6-14(2)10-16)24(17)20(25)12-26-18-8-9-19(22)15(3)11-18/h5-11,17H,4,12-13H2,1-3H3/b23-21-/t17-/m1/s1.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 402.95 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 7915996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).