methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate

C9H10BrNO2S — CID 106510272

IUPACmethyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C1CCC1
InChIInChI=1S/C9H10BrNO2S/c1-13-8(12)6-7(5-3-2-4-5)14-9(10)11-6/h5H,2-4H2,1H3
InChIKeyHPIHXACDYIJWPF-UHFFFAOYSA-N
MW276.15 g/mol
LogP2.96
Rot. Bonds2

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

methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate (PubChem CID 106510272) has the molecular formula C9H10BrNO2S and a molecular weight of 276.15 g/mol. Its IUPAC name is methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate
PubChem CID106510272
Molecular FormulaC9H10BrNO2S
Molecular Weight276.15 g/mol
Exact Mass274.96
IUPAC Namemethyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C1CCC1
InChIInChI=1S/C9H10BrNO2S/c1-13-8(12)6-7(5-3-2-4-5)14-9(10)11-6/h5H,2-4H2,1H3
InChIKeyHPIHXACDYIJWPF-UHFFFAOYSA-N
XLogP2.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 142552826
ethyl 5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 148236742
Methyl 2-(2-amino-2-oxoethyl)-5-(3,3-difluorocyclobutyl)-1,3-thiazole-4-carboxylate
CID 153528081
ethyl 5-[(2S)-4-methoxybutan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 173755512
Methyl 5-isobutyl-1,3-thiazole-4-carboxylate
CID 10921525
Ethyl 2-methylsulfanyl-5-propyl-1,3-thiazole-4-carboxylate
CID 14358469
Methyl 2-bromo-5-isopropylthiazole-4-carboxylate
CID 9878433
Methyl 2-bromo-5-ethylthiazole-4-carboxylate
CID 13015592
Ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
2-Methyl-4-ethoxycarbonyl-5-(3-ethoxycarbonyl-propyl)-thiazole
CID 20334088
2-Bromo-5-isopropylthiazole-4-carboxylic acid ethyl ester
CID 57953948
Isopropyl 2-bromo-5-isobutylthiazole-4-carboxylate
CID 59226303

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate (CID 106510272) is methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1C1CCC1.
What is the InChIKey of methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate?
The InChIKey is HPIHXACDYIJWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-13-8(12)6-7(5-3-2-4-5)14-9(10)11-6/h5H,2-4H2,1H3.
What are the key properties of methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate has a molecular weight of 276.15 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106510272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).