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

C12H11BrN2O3S — CID 113307186

IUPACmethyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2cc(OC)ccc2Br)n1
InChIInChI=1S/C12H11BrN2O3S/c1-17-7-3-4-8(13)9(5-7)14-12-15-10(6-19-12)11(16)18-2/h3-6H,1-2H3,(H,14,15)
InChIKeyCTYPYUNIQXSJRW-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.44
Rot. Bonds4

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

methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate (PubChem CID 113307186) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate
PubChem CID113307186
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Namemethyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2cc(OC)ccc2Br)n1
InChIInChI=1S/C12H11BrN2O3S/c1-17-7-3-4-8(13)9(5-7)14-12-15-10(6-19-12)11(16)18-2/h3-6H,1-2H3,(H,14,15)
InChIKeyCTYPYUNIQXSJRW-UHFFFAOYSA-N
XLogP3.44
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-(2-bromo-5-methoxyanilino)-1,3-thiazol-4-yl]acetate
CID 80574636
methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate
CID 113307343
methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
ethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51146296
methyl 2-(2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423247
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423315
methyl 2-(4-chloro-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 114256663
methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 113307015
methyl 2-(2-chloro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 113306688
2-(2-bromo-5-chloroanilino)-1,3-thiazole-4-carboxylic acid
CID 81271892
2-(2,4-dimethoxyanilino)-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 16955084
methyl 2-[2-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
CID 106760978

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate (CID 113307186) is methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Nc2cc(OC)ccc2Br)n1.
What is the InChIKey of methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is CTYPYUNIQXSJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-17-7-3-4-8(13)9(5-7)14-12-15-10(6-19-12)11(16)18-2/h3-6H,1-2H3,(H,14,15).
What are the key properties of methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate?
methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 343.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-methoxyanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113307186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).