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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Related Compounds

methyl 2-bromo-5-cyclopentyl-1,3-thiazole-4-carboxylate
CID 106510344
methyl 2-bromo-5-(4-tert-butylcyclohexyl)-1,3-thiazole-4-carboxylate
CID 106510347
methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate
CID 67453288
methyl 5-methyl-2-(oxan-4-ylamino)-1,3-thiazole-4-carboxylate
CID 115423629
methyl 5-amino-2-bromo-1,3-thiazole-4-carboxylate
CID 74890602
trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
CID 118008708
methyl 2-(oxolan-3-yl)-1,3-thiazole-4-carboxylate
CID 115422170
methyl 5-acetyl-2-[methyl(oxolan-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697962
methyl 5-amino-2-cyclooctyl-1,3-thiazole-4-carboxylate
CID 103199596
amino 2-methyl-5-(oxan-4-yl)-1,3-thiazole-4-carboximidate
CID 142552957
methyl 4-chloro-2-(oxan-4-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 62350309
methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate
CID 31965251

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).