methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate

C13H11BrF2N2OS — CID 178144044

IUPACmethyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate
SMILESCS/C(Cc1cc(F)c(Br)cc1F)=N\Cc1ncco1
InChIInChI=1S/C13H11BrF2N2OS/c1-20-13(18-7-12-17-2-3-19-12)5-8-4-11(16)9(14)6-10(8)15/h2-4,6H,5,7H2,1H3/b18-13-
InChIKeyBYEQQMNQKHQUTA-AQTBWJFISA-N
MW361.21 g/mol
LogP4.22
Rot. Bonds4

About methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate

methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate (PubChem CID 178144044) has the molecular formula C13H11BrF2N2OS and a molecular weight of 361.21 g/mol. Its IUPAC name is methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate
PubChem CID178144044
Molecular FormulaC13H11BrF2N2OS
Molecular Weight361.21 g/mol
Exact Mass359.97
IUPAC Namemethyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate
SMILESCS/C(Cc1cc(F)c(Br)cc1F)=N\Cc1ncco1
InChIInChI=1S/C13H11BrF2N2OS/c1-20-13(18-7-12-17-2-3-19-12)5-8-4-11(16)9(14)6-10(8)15/h2-4,6H,5,7H2,1H3/b18-13-
InChIKeyBYEQQMNQKHQUTA-AQTBWJFISA-N
XLogP4.22
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate?
The IUPAC name of methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate (CID 178144044) is methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate.
What is the SMILES notation for methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate?
The canonical SMILES for methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate is CS/C(Cc1cc(F)c(Br)cc1F)=N\Cc1ncco1.
What is the InChIKey of methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate?
The InChIKey is BYEQQMNQKHQUTA-AQTBWJFISA-N. The full InChI is InChI=1S/C13H11BrF2N2OS/c1-20-13(18-7-12-17-2-3-19-12)5-8-4-11(16)9(14)6-10(8)15/h2-4,6H,5,7H2,1H3/b18-13-.
What are the key properties of methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate?
methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate has a molecular weight of 361.21 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2,5-difluorophenyl)-N-(1,3-oxazol-2-ylmethyl)ethanimidothioate is sourced from PubChem (CID 178144044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).