methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate

C6H6ClNO2S — CID 25067319

IUPACmethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CCl)n1
InChIInChI=1S/C6H6ClNO2S/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3
InChIKeySRDRWIMXEFYHIK-UHFFFAOYSA-N
MW191.64 g/mol
LogP1.67
Rot. Bonds2

About methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate

methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 25067319) has the molecular formula C6H6ClNO2S and a molecular weight of 191.64 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
PubChem CID25067319
Molecular FormulaC6H6ClNO2S
Molecular Weight191.64 g/mol
Exact Mass190.98
IUPAC Namemethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CCl)n1
InChIInChI=1S/C6H6ClNO2S/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3
InChIKeySRDRWIMXEFYHIK-UHFFFAOYSA-N
XLogP1.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.64
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-methoxyethyl)-1,3-thiazole-4-carboxylate
CID 115422665
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
methyl 2-[[(2-methoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110460512
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-(2-trimethylsilylethylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481196
methyl 2-[(diethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylate
CID 110481709
methyl 2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 113306479
methyl 2-(cyclopentylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422556
methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110481468

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate (CID 25067319) is methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CCl)n1.
What is the InChIKey of methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SRDRWIMXEFYHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2S/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate?
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 191.64 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 25067319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).