methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate

C11H8BrClN2O2S — CID 60844908

IUPACmethyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(Br)cc2)nc1Cl
InChIInChI=1S/C11H8BrClN2O2S/c1-17-10(16)8-9(13)15-11(18-8)14-7-4-2-6(12)3-5-7/h2-5H,1H3,(H,14,15)
InChIKeyUCGFPZQZRKQVIK-UHFFFAOYSA-N
MW347.62 g/mol
LogP4.09
Rot. Bonds3

About methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 60844908) has the molecular formula C11H8BrClN2O2S and a molecular weight of 347.62 g/mol. Its IUPAC name is methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID60844908
Molecular FormulaC11H8BrClN2O2S
Molecular Weight347.62 g/mol
Exact Mass345.92
IUPAC Namemethyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2ccc(Br)cc2)nc1Cl
InChIInChI=1S/C11H8BrClN2O2S/c1-17-10(16)8-9(13)15-11(18-8)14-7-4-2-6(12)3-5-7/h2-5H,1H3,(H,14,15)
InChIKeyUCGFPZQZRKQVIK-UHFFFAOYSA-N
XLogP4.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 114261157
methyl 4-chloro-2-(4-propylanilino)-1,3-thiazole-5-carboxylate
CID 60844737
methyl 2-(4-bromophenyl)-4-chloro-1,3-thiazole-5-carboxylate
CID 79079263
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
CID 107792352
methyl 4-chloro-2-[4-(3,3,3-trifluoropropyl)anilino]-1,3-thiazole-5-carboxylate
CID 133429643
methyl 4-chloro-2-(2-methylanilino)-1,3-thiazole-5-carboxylate
CID 60823388
methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 60846127
methyl 4-chloro-2-[4-(2-hydroxyethoxy)-3-methylanilino]-1,3-thiazole-5-carboxylate
CID 133451087
methyl 4-chloro-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 79778588
methyl 4-chloro-2-(2-cyanoanilino)-1,3-thiazole-5-carboxylate
CID 60844564

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate (CID 60844908) is methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2ccc(Br)cc2)nc1Cl.
What is the InChIKey of methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is UCGFPZQZRKQVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2S/c1-17-10(16)8-9(13)15-11(18-8)14-7-4-2-6(12)3-5-7/h2-5H,1H3,(H,14,15).
What are the key properties of methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 347.62 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60844908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).