[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

C13H10BrFN2O3S — CID 27751657

IUPAC[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCc1csc(NC(=O)COC(=O)c2ccc(F)cc2Br)n1
InChIInChI=1S/C13H10BrFN2O3S/c1-7-6-21-13(16-7)17-11(18)5-20-12(19)9-3-2-8(15)4-10(9)14/h2-4,6H,5H2,1H3,(H,16,17,18)
InChIKeyWCKZTHIZTVVXAN-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.15
Rot. Bonds4

About [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 27751657) has the molecular formula C13H10BrFN2O3S and a molecular weight of 373.20 g/mol. Its IUPAC name is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID27751657
Molecular FormulaC13H10BrFN2O3S
Molecular Weight373.20 g/mol
Exact Mass371.96
IUPAC Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCc1csc(NC(=O)COC(=O)c2ccc(F)cc2Br)n1
InChIInChI=1S/C13H10BrFN2O3S/c1-7-6-21-13(16-7)17-11(18)5-20-12(19)9-3-2-8(15)4-10(9)14/h2-4,6H,5H2,1H3,(H,16,17,18)
InChIKeyWCKZTHIZTVVXAN-UHFFFAOYSA-N
XLogP3.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
2-(2-bromophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17361677
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 23768958
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2382796
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826214
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 33268113
[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518185
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837401

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 27751657) is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is Cc1csc(NC(=O)COC(=O)c2ccc(F)cc2Br)n1.
What is the InChIKey of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is WCKZTHIZTVVXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3S/c1-7-6-21-13(16-7)17-11(18)5-20-12(19)9-3-2-8(15)4-10(9)14/h2-4,6H,5H2,1H3,(H,16,17,18).
What are the key properties of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 373.20 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 27751657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).