methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate

C12H10BrClN2O2S — CID 115424318

IUPACmethyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2cc(Br)ccc2Cl)sc1C
InChIInChI=1S/C12H10BrClN2O2S/c1-6-10(11(17)18-2)16-12(19-6)15-9-5-7(13)3-4-8(9)14/h3-5H,1-2H3,(H,15,16)
InChIKeyNYPBUQXWLBQKNJ-UHFFFAOYSA-N
MW361.65 g/mol
LogP4.40
Rot. Bonds3

About methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate

methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115424318) has the molecular formula C12H10BrClN2O2S and a molecular weight of 361.65 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115424318
Molecular FormulaC12H10BrClN2O2S
Molecular Weight361.65 g/mol
Exact Mass359.93
IUPAC Namemethyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2cc(Br)ccc2Cl)sc1C
InChIInChI=1S/C12H10BrClN2O2S/c1-6-10(11(17)18-2)16-12(19-6)15-9-5-7(13)3-4-8(9)14/h3-5H,1-2H3,(H,15,16)
InChIKeyNYPBUQXWLBQKNJ-UHFFFAOYSA-N
XLogP4.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,4-dichloroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306591
methyl 2-(2-bromoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423233
methyl 2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424812
methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422975
methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 114261659
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306601
methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424241
methyl 2-(3,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306371
methyl 5-methyl-2-(2-propylanilino)-1,3-thiazole-4-carboxylate
CID 115424026
methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 115423111
methyl 2-(3-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423276

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate (CID 115424318) is methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2cc(Br)ccc2Cl)sc1C.
What is the InChIKey of methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is NYPBUQXWLBQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2S/c1-6-10(11(17)18-2)16-12(19-6)15-9-5-7(13)3-4-8(9)14/h3-5H,1-2H3,(H,15,16).
What are the key properties of methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 361.65 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-chloroanilino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115424318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).