methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate

C10H12BrNO3S — CID 106510295

IUPACmethyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C1CCOCC1
InChIInChI=1S/C10H12BrNO3S/c1-14-9(13)7-8(16-10(11)12-7)6-2-4-15-5-3-6/h6H,2-5H2,1H3
InChIKeyGZVOLRIVYVKWHV-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.59
Rot. Bonds2

About methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate

methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 106510295) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID106510295
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Namemethyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1C1CCOCC1
InChIInChI=1S/C10H12BrNO3S/c1-14-9(13)7-8(16-10(11)12-7)6-2-4-15-5-3-6/h6H,2-5H2,1H3
InChIKeyGZVOLRIVYVKWHV-UHFFFAOYSA-N
XLogP2.59
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate (CID 106510295) is methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1C1CCOCC1.
What is the InChIKey of methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is GZVOLRIVYVKWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-14-9(13)7-8(16-10(11)12-7)6-2-4-15-5-3-6/h6H,2-5H2,1H3.
What are the key properties of methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 306.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(oxan-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106510295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).