methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate

C10H8BrNO3S — CID 139762939

IUPACmethyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(C)oc1-c1ccc(Br)s1
InChIInChI=1S/C10H8BrNO3S/c1-5-12-8(10(13)14-2)9(15-5)6-3-4-7(11)16-6/h3-4H,1-2H3
InChIKeyWRRQCLYWPGRPJI-UHFFFAOYSA-N
MW302.15 g/mol
LogP3.26
Rot. Bonds2

About methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate

methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate (PubChem CID 139762939) has the molecular formula C10H8BrNO3S and a molecular weight of 302.15 g/mol. Its IUPAC name is methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate
PubChem CID139762939
Molecular FormulaC10H8BrNO3S
Molecular Weight302.15 g/mol
Exact Mass300.94
IUPAC Namemethyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(C)oc1-c1ccc(Br)s1
InChIInChI=1S/C10H8BrNO3S/c1-5-12-8(10(13)14-2)9(15-5)6-3-4-7(11)16-6/h3-4H,1-2H3
InChIKeyWRRQCLYWPGRPJI-UHFFFAOYSA-N
XLogP3.26
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate (CID 139762939) is methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate is COC(=O)c1nc(C)oc1-c1ccc(Br)s1.
What is the InChIKey of methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is WRRQCLYWPGRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3S/c1-5-12-8(10(13)14-2)9(15-5)6-3-4-7(11)16-6/h3-4H,1-2H3.
What are the key properties of methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate?
methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 302.15 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-bromothiophen-2-yl)-2-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139762939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).