methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate

C9H12BrNO2S — CID 13015618

IUPACmethyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Br)nc1C(C)(C)C
InChIInChI=1S/C9H12BrNO2S/c1-9(2,3)6-5(7(12)13-4)14-8(10)11-6/h1-4H3
InChIKeyNCGBNZLYWGDLFH-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.99
Rot. Bonds1

About methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate

methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate (PubChem CID 13015618) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate
PubChem CID13015618
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Namemethyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Br)nc1C(C)(C)C
InChIInChI=1S/C9H12BrNO2S/c1-9(2,3)6-5(7(12)13-4)14-8(10)11-6/h1-4H3
InChIKeyNCGBNZLYWGDLFH-UHFFFAOYSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate (CID 13015618) is methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Br)nc1C(C)(C)C.
What is the InChIKey of methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate?
The InChIKey is NCGBNZLYWGDLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-9(2,3)6-5(7(12)13-4)14-8(10)11-6/h1-4H3.
What are the key properties of methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate?
methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate has a molecular weight of 278.17 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 13015618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).