methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate

C12H10BrFN2O2S — CID 80574470

IUPACmethyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(Nc2cc(Br)ccc2F)n1
InChIInChI=1S/C12H10BrFN2O2S/c1-18-11(17)5-8-6-19-12(15-8)16-10-4-7(13)2-3-9(10)14/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyJTMMSWASWHDSOW-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.50
Rot. Bonds4

About methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate

methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate (PubChem CID 80574470) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate
PubChem CID80574470
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Namemethyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(Nc2cc(Br)ccc2F)n1
InChIInChI=1S/C12H10BrFN2O2S/c1-18-11(17)5-8-6-19-12(15-8)16-10-4-7(13)2-3-9(10)14/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyJTMMSWASWHDSOW-UHFFFAOYSA-N
XLogP3.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 112724634
methyl 2-[2-[(5-bromo-2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 78798579
methyl 2-[2-(4-bromo-2,6-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80574213
ethyl 2-[2-(2,5-difluoro-4-methylanilino)-1,3-thiazol-4-yl]acetate
CID 103587768
methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80574111
methyl 2-[2-[(3-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 43624485
2-[2-(4-bromo-2-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 80575425
methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 107039927
ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574749
ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 10202501
ethyl 2-[2-(2-bromo-5-methoxyanilino)-1,3-thiazol-4-yl]acetate
CID 80574636
methyl 2-[2-(4-propan-2-ylanilino)-1,3-thiazol-4-yl]acetate
CID 112724647

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate (CID 80574470) is methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(Nc2cc(Br)ccc2F)n1.
What is the InChIKey of methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate?
The InChIKey is JTMMSWASWHDSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S/c1-18-11(17)5-8-6-19-12(15-8)16-10-4-7(13)2-3-9(10)14/h2-4,6H,5H2,1H3,(H,15,16).
What are the key properties of methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate?
methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate has a molecular weight of 345.19 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).