4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

C20H19Cl2NO2S2 — CID 47093603

IUPAC4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CSCc3ccc(Cl)cc3Cl)cs2)cc1OC
InChIInChI=1S/C20H19Cl2NO2S2/c1-3-25-18-7-5-13(8-19(18)24-2)20-23-16(12-27-20)11-26-10-14-4-6-15(21)9-17(14)22/h4-9,12H,3,10-11H2,1-2H3
InChIKeyWNFFLWUIIBNRPQ-UHFFFAOYSA-N
MW440.42 g/mol
LogP6.96
Rot. Bonds8

About 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (PubChem CID 47093603) has the molecular formula C20H19Cl2NO2S2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
PubChem CID47093603
Molecular FormulaC20H19Cl2NO2S2
Molecular Weight440.42 g/mol
Exact Mass439.02
IUPAC Name4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CSCc3ccc(Cl)cc3Cl)cs2)cc1OC
InChIInChI=1S/C20H19Cl2NO2S2/c1-3-25-18-7-5-13(8-19(18)24-2)20-23-16(12-27-20)11-26-10-14-4-6-15(21)9-17(14)22/h4-9,12H,3,10-11H2,1-2H3
InChIKeyWNFFLWUIIBNRPQ-UHFFFAOYSA-N
XLogP6.96
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30051927
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 30046828
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 112786114
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 16539520
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 30043518
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16603650
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55518748
2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16511439
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (CID 47093603) is 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is CCOc1ccc(-c2nc(CSCc3ccc(Cl)cc3Cl)cs2)cc1OC.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The InChIKey is WNFFLWUIIBNRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO2S2/c1-3-25-18-7-5-13(8-19(18)24-2)20-23-16(12-27-20)11-26-10-14-4-6-15(21)9-17(14)22/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole has a molecular weight of 440.42 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylsulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 47093603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).