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

C13H8BrNO2S2 — CID 106510313

IUPACmethyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1-c1csc2ccccc12
InChIInChI=1S/C13H8BrNO2S2/c1-17-12(16)10-11(19-13(14)15-10)8-6-18-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeySKTYBBQJUPLIFJ-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.57
Rot. Bonds2

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

methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate (PubChem CID 106510313) has the molecular formula C13H8BrNO2S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate
PubChem CID106510313
Molecular FormulaC13H8BrNO2S2
Molecular Weight354.25 g/mol
Exact Mass352.92
IUPAC Namemethyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1-c1csc2ccccc12
InChIInChI=1S/C13H8BrNO2S2/c1-17-12(16)10-11(19-13(14)15-10)8-6-18-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeySKTYBBQJUPLIFJ-UHFFFAOYSA-N
XLogP4.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate
CID 63398490
methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 106510283
methyl 2-bromo-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 66844651
methyl 2-bromo-5-(4-bromo-5-methylthiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 106510273
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
methyl 5-(1-benzofuran-3-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 106510668
methyl 5-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 53271143
methyl 2-amino-5-(2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 53271136
1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 62699422
3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylic acid
CID 83034681
tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 133056061
methyl 2-bromo-5-(5-ethylfuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106510294

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate (CID 106510313) is methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1-c1csc2ccccc12.
What is the InChIKey of methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate?
The InChIKey is SKTYBBQJUPLIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2S2/c1-17-12(16)10-11(19-13(14)15-10)8-6-18-9-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate?
methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate has a molecular weight of 354.25 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106510313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).