2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde

C20H17Cl2NO2S2 — CID 142035262

IUPAC2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde
SMILESCc1cc(SCc2sc(-c3ccc(Cl)c(Cl)c3)nc2C)ccc1OCC=O
InChIInChI=1S/C20H17Cl2NO2S2/c1-12-9-15(4-6-18(12)25-8-7-24)26-11-19-13(2)23-20(27-19)14-3-5-16(21)17(22)10-14/h3-7,9-10H,8,11H2,1-2H3
InChIKeyLUOUDOSQJDUTKQ-UHFFFAOYSA-N
MW438.40 g/mol
LogP6.60
Rot. Bonds7

About 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde

2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde (PubChem CID 142035262) has the molecular formula C20H17Cl2NO2S2 and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde
PubChem CID142035262
Molecular FormulaC20H17Cl2NO2S2
Molecular Weight438.40 g/mol
Exact Mass437.01
IUPAC Name2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde
SMILESCc1cc(SCc2sc(-c3ccc(Cl)c(Cl)c3)nc2C)ccc1OCC=O
InChIInChI=1S/C20H17Cl2NO2S2/c1-12-9-15(4-6-18(12)25-8-7-24)26-11-19-13(2)23-20(27-19)14-3-5-16(21)17(22)10-14/h3-7,9-10H,8,11H2,1-2H3
InChIKeyLUOUDOSQJDUTKQ-UHFFFAOYSA-N
XLogP6.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde?
The IUPAC name of 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde (CID 142035262) is 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde?
The canonical SMILES for 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde is Cc1cc(SCc2sc(-c3ccc(Cl)c(Cl)c3)nc2C)ccc1OCC=O.
What is the InChIKey of 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde?
The InChIKey is LUOUDOSQJDUTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO2S2/c1-12-9-15(4-6-18(12)25-8-7-24)26-11-19-13(2)23-20(27-19)14-3-5-16(21)17(22)10-14/h3-7,9-10H,8,11H2,1-2H3.
What are the key properties of 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde?
2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde has a molecular weight of 438.40 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetaldehyde is sourced from PubChem (CID 142035262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).