methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate

C8H7BrN2O2S — CID 162683491

IUPACmethyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
SMILESCOC(=O)c1[nH]c2sc(C)nc2c1Br
InChIInChI=1S/C8H7BrN2O2S/c1-3-10-5-4(9)6(8(12)13-2)11-7(5)14-3/h11H,1-2H3
InChIKeyTYADCHSGXBVVDB-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.48
Rot. Bonds1

About methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate

methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate (PubChem CID 162683491) has the molecular formula C8H7BrN2O2S and a molecular weight of 275.13 g/mol. Its IUPAC name is methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
PubChem CID162683491
Molecular FormulaC8H7BrN2O2S
Molecular Weight275.13 g/mol
Exact Mass273.94
IUPAC Namemethyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate
SMILESCOC(=O)c1[nH]c2sc(C)nc2c1Br
InChIInChI=1S/C8H7BrN2O2S/c1-3-10-5-4(9)6(8(12)13-2)11-7(5)14-3/h11H,1-2H3
InChIKeyTYADCHSGXBVVDB-UHFFFAOYSA-N
XLogP2.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate?
The IUPAC name of methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate (CID 162683491) is methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate is COC(=O)c1[nH]c2sc(C)nc2c1Br.
What is the InChIKey of methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate?
The InChIKey is TYADCHSGXBVVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2S/c1-3-10-5-4(9)6(8(12)13-2)11-7(5)14-3/h11H,1-2H3.
What are the key properties of methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate?
methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate has a molecular weight of 275.13 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 162683491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).