methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate

C6H4BrNO3S — CID 90134715

IUPACmethyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1nc(Br)cs1
InChIInChI=1S/C6H4BrNO3S/c1-11-6(10)4(9)5-8-3(7)2-12-5/h2H,1H3
InChIKeyIHLMVDGGHMWKJP-UHFFFAOYSA-N
MW250.07 g/mol
LogP1.26
Rot. Bonds2

About methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate

methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate (PubChem CID 90134715) has the molecular formula C6H4BrNO3S and a molecular weight of 250.07 g/mol. Its IUPAC name is methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate
PubChem CID90134715
Molecular FormulaC6H4BrNO3S
Molecular Weight250.07 g/mol
Exact Mass248.91
IUPAC Namemethyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1nc(Br)cs1
InChIInChI=1S/C6H4BrNO3S/c1-11-6(10)4(9)5-8-3(7)2-12-5/h2H,1H3
InChIKeyIHLMVDGGHMWKJP-UHFFFAOYSA-N
XLogP1.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Bromo-1,3-thiazol-2-yl)ethan-1-one
CID 11171754
Ethyl 2-(4-Bromothiazol-2-yl)acetate
CID 169746459
Methyl 2-(4-bromothiazol-2-yl)-2,2-difluoroacetate
CID 90134813
1-(4-Bromo-1,3-thiazol-2-yl)propane-1,2-dione
CID 118459109
[2-(4-Bromo-1,3-thiazol-2-yl)-2-oxoethyl] formate
CID 118459110
Tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate
CID 158151462
1-(4-Bromo-1,3-thiazol-2-yl)propan-1-one
CID 15663801
Methyl 2-(4-bromothiazol-2-yl)acetate
CID 130140244
1-(4-Bromo-1,3-thiazol-2-yl)-2-methoxypropan-1-one
CID 131001395
1-(4-Bromothiazol-2-yl-5-d)ethan-1-one-2,2,2-d3
CID 172402000
1-(4-Bromothiazol-2-yl)ethan-1-one-2,2,2-d3
CID 172402803

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate (CID 90134715) is methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate is COC(=O)C(=O)c1nc(Br)cs1.
What is the InChIKey of methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate?
The InChIKey is IHLMVDGGHMWKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO3S/c1-11-6(10)4(9)5-8-3(7)2-12-5/h2H,1H3.
What are the key properties of methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate?
methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate has a molecular weight of 250.07 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate is sourced from PubChem (CID 90134715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).