methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate

C12H10INO2S — CID 169498575

IUPACmethyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cccc(C)c2I)n1
InChIInChI=1S/C12H10INO2S/c1-7-4-3-5-8(10(7)13)11-14-9(6-17-11)12(15)16-2/h3-6H,1-2H3
InChIKeyGPFRQFYAXXYBAT-UHFFFAOYSA-N
MW359.19 g/mol
LogP3.51
Rot. Bonds2

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

methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 169498575) has the molecular formula C12H10INO2S and a molecular weight of 359.19 g/mol. Its IUPAC name is methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID169498575
Molecular FormulaC12H10INO2S
Molecular Weight359.19 g/mol
Exact Mass358.95
IUPAC Namemethyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cccc(C)c2I)n1
InChIInChI=1S/C12H10INO2S/c1-7-4-3-5-8(10(7)13)11-14-9(6-17-11)12(15)16-2/h3-6H,1-2H3
InChIKeyGPFRQFYAXXYBAT-UHFFFAOYSA-N
XLogP3.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 169498576
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
methyl 2-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-methylbenzoate
CID 86847269
methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate
CID 136984627
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 104538298
methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate
CID 113307343
methyl 6-(2-methylphenyl)pyridine-2-carboxylate
CID 117222230
methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422554

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate (CID 169498575) is methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2cccc(C)c2I)n1.
What is the InChIKey of methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GPFRQFYAXXYBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO2S/c1-7-4-3-5-8(10(7)13)11-14-9(6-17-11)12(15)16-2/h3-6H,1-2H3.
What are the key properties of methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate?
methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 359.19 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 169498575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).