methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate

C12H11BrN2O2S — CID 113307343

IUPACmethyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2cccc(C)c2Br)n1
InChIInChI=1S/C12H11BrN2O2S/c1-7-4-3-5-8(10(7)13)14-12-15-9(6-18-12)11(16)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyDZKCETSFRBQUPO-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.74
Rot. Bonds3

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

methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate (PubChem CID 113307343) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate
PubChem CID113307343
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Namemethyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2cccc(C)c2Br)n1
InChIInChI=1S/C12H11BrN2O2S/c1-7-4-3-5-8(10(7)13)14-12-15-9(6-18-12)11(16)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyDZKCETSFRBQUPO-UHFFFAOYSA-N
XLogP3.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
methyl 2-(2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423247
methyl 2-[2-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
CID 106760978
methyl 2-(4-chloro-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 114256663
methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 113307186
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423315
methyl 2-(2-chloro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 113306688
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423227
methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 113307015
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-[(5-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 107587138

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate (CID 113307343) is methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Nc2cccc(C)c2Br)n1.
What is the InChIKey of methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is DZKCETSFRBQUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-7-4-3-5-8(10(7)13)14-12-15-9(6-18-12)11(16)17-2/h3-6H,1-2H3,(H,14,15).
What are the key properties of methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate?
methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 327.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113307343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).