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

C19H18Cl2N2O2S — CID 7924117

IUPAC2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCS/C1=N\c1cccc(Cl)c1C
InChIInChI=1S/C19H18Cl2N2O2S/c1-12-10-14(20)6-7-17(12)25-11-18(24)23-8-9-26-19(23)22-16-5-3-4-15(21)13(16)2/h3-7,10H,8-9,11H2,1-2H3/b22-19-
InChIKeyPMJSRGNVWQRJBK-QOCHGBHMSA-N
MW409.34 g/mol
LogP5.25
Rot. Bonds4

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

2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone (PubChem CID 7924117) has the molecular formula C19H18Cl2N2O2S and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone
PubChem CID7924117
Molecular FormulaC19H18Cl2N2O2S
Molecular Weight409.34 g/mol
Exact Mass408.05
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCS/C1=N\c1cccc(Cl)c1C
InChIInChI=1S/C19H18Cl2N2O2S/c1-12-10-14(20)6-7-17(12)25-11-18(24)23-8-9-26-19(23)22-16-5-3-4-15(21)13(16)2/h3-7,10H,8-9,11H2,1-2H3/b22-19-
InChIKeyPMJSRGNVWQRJBK-QOCHGBHMSA-N
XLogP5.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.34
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chlorophenyl)imino-1,3-thiazinan-3-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 18286293
N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 16558624
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 16594544
1-[2-(2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(4-nitrophenoxy)ethanone
CID 18226084
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(2-ethoxyphenoxy)-1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]ethanone
CID 7947760
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone (CID 7924117) is 2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCS/C1=N\c1cccc(Cl)c1C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is PMJSRGNVWQRJBK-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2S/c1-12-10-14(20)6-7-17(12)25-11-18(24)23-8-9-26-19(23)22-16-5-3-4-15(21)13(16)2/h3-7,10H,8-9,11H2,1-2H3/b22-19-.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 409.34 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 7924117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).