methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate

C9H11BrN2O3S — CID 126482676

IUPACmethyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1N1CCOCC1
InChIInChI=1S/C9H11BrN2O3S/c1-14-8(13)6-7(16-9(10)11-6)12-2-4-15-5-3-12/h2-5H2,1H3
InChIKeyUVIXVZADFAFLNC-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.53
Rot. Bonds2

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

methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate (PubChem CID 126482676) has the molecular formula C9H11BrN2O3S and a molecular weight of 307.17 g/mol. Its IUPAC name is methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
PubChem CID126482676
Molecular FormulaC9H11BrN2O3S
Molecular Weight307.17 g/mol
Exact Mass305.97
IUPAC Namemethyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Br)sc1N1CCOCC1
InChIInChI=1S/C9H11BrN2O3S/c1-14-8(13)6-7(16-9(10)11-6)12-2-4-15-5-3-12/h2-5H2,1H3
InChIKeyUVIXVZADFAFLNC-UHFFFAOYSA-N
XLogP1.53
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10752598, Example 14
CID 126482862
US11390631, Example 406
CID 126482445
US11390631, Example 335
CID 126482463
US11390631, Example 272
CID 126483334
Methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate
CID 121393589
Ethyl 2-bromo-5-{[(tert-butoxy)carbonyl](methyl)amino}-1,3-thiazole-4-carboxylate
CID 165921898
Ethyl 2-methyl-5-(methylamino)thiazole-4-carboxylate
CID 14616139
methyl 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726179
Methyl 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726180
methyl 5-[(3R)-3-ethylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834413
Ethyl 2-(1,1-difluoroethyl)-5-morpholin-4-yl-1,3-thiazole-4-carboxylate
CID 126482668
Ethyl 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 134461662

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate (CID 126482676) is methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Br)sc1N1CCOCC1.
What is the InChIKey of methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate?
The InChIKey is UVIXVZADFAFLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3S/c1-14-8(13)6-7(16-9(10)11-6)12-2-4-15-5-3-12/h2-5H2,1H3.
What are the key properties of methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate?
methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate has a molecular weight of 307.17 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-morpholin-4-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126482676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).