methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate

C12H13FN2O4S — CID 173472100

IUPACmethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(OC)cc(O)c1F
InChIInChI=1S/C12H13FN2O4S/c1-18-6-4-7(9(13)8(16)5-6)10(14)11(20-3)15-12(17)19-2/h4-5,14,16H,1-3H3/b14-10-,15-11?
InChIKeyDKXKMZWUOTWRKL-CQKVBOGOSA-N
MW300.31 g/mol
LogP2.44
Rot. Bonds3

About methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate

methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate (PubChem CID 173472100) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate
PubChem CID173472100
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Namemethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(OC)cc(O)c1F
InChIInChI=1S/C12H13FN2O4S/c1-18-6-4-7(9(13)8(16)5-6)10(14)11(20-3)15-12(17)19-2/h4-5,14,16H,1-3H3/b14-10-,15-11?
InChIKeyDKXKMZWUOTWRKL-CQKVBOGOSA-N
XLogP2.44
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate (CID 173472100) is methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate is [H]/N=C(\C(=NC(=O)OC)SC)c1cc(OC)cc(O)c1F.
What is the InChIKey of methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate?
The InChIKey is DKXKMZWUOTWRKL-CQKVBOGOSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-18-6-4-7(9(13)8(16)5-6)10(14)11(20-3)15-12(17)19-2/h4-5,14,16H,1-3H3/b14-10-,15-11?.
What are the key properties of methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate?
methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate has a molecular weight of 300.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 173472100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).