methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate

C12H9Cl2NO2S — CID 113306457

IUPACmethyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C12H9Cl2NO2S/c1-17-12(16)10-6-18-11(15-10)5-7-8(13)3-2-4-9(7)14/h2-4,6H,5H2,1H3
InChIKeyPMGIYBJQNRMKNG-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.83
Rot. Bonds3

About methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate

methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 113306457) has the molecular formula C12H9Cl2NO2S and a molecular weight of 302.18 g/mol. Its IUPAC name is methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID113306457
Molecular FormulaC12H9Cl2NO2S
Molecular Weight302.18 g/mol
Exact Mass300.97
IUPAC Namemethyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C12H9Cl2NO2S/c1-17-12(16)10-6-18-11(15-10)5-7-8(13)3-2-4-9(7)14/h2-4,6H,5H2,1H3
InChIKeyPMGIYBJQNRMKNG-UHFFFAOYSA-N
XLogP3.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dichlorophenyl) 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 2743933
[(2,6-dichlorophenyl)methylideneamino] 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 2815869
methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 107039673
methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 113306479
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
2-[(2,6-dichlorophenyl)methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 59768274
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 58958489
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate (CID 113306457) is methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PMGIYBJQNRMKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2S/c1-17-12(16)10-6-18-11(15-10)5-7-8(13)3-2-4-9(7)14/h2-4,6H,5H2,1H3.
What are the key properties of methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 302.18 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).