1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

C24H30N2O2S — CID 7915987

IUPAC1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)COc1cc(C)ccc1C(C)C
InChIInChI=1S/C24H30N2O2S/c1-6-20-15-29-24(25-19-9-7-8-17(4)12-19)26(20)23(27)14-28-22-13-18(5)10-11-21(22)16(2)3/h7-13,16,20H,6,14-15H2,1-5H3/b25-24-/t20-/m0/s1
InChIKeyHZXWYDJLVUGUCG-NJGFXUCASA-N
MW410.58 g/mol
LogP5.85
Rot. Bonds6

About 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (PubChem CID 7915987) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
PubChem CID7915987
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
SMILESCC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)COc1cc(C)ccc1C(C)C
InChIInChI=1S/C24H30N2O2S/c1-6-20-15-29-24(25-19-9-7-8-17(4)12-19)26(20)23(27)14-28-22-13-18(5)10-11-21(22)16(2)3/h7-13,16,20H,6,14-15H2,1-5H3/b25-24-/t20-/m0/s1
InChIKeyHZXWYDJLVUGUCG-NJGFXUCASA-N
XLogP5.85
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.85
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 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone (CID 7915987) is 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is CC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)COc1cc(C)ccc1C(C)C.
What is the InChIKey of 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
The InChIKey is HZXWYDJLVUGUCG-NJGFXUCASA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-6-20-15-29-24(25-19-9-7-8-17(4)12-19)26(20)23(27)14-28-22-13-18(5)10-11-21(22)16(2)3/h7-13,16,20H,6,14-15H2,1-5H3/b25-24-/t20-/m0/s1.
What are the key properties of 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone?
1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone has a molecular weight of 410.58 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 7915987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).