methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate

C21H16F2NO2S+ — CID 171721923

IUPACmethyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate
SMILESCOC(=O)c1ccc([S+]2c3ccc(F)cc3N(C)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H16F2NO2S/c1-24-17-11-14(22)5-9-19(17)27(20-10-6-15(23)12-18(20)24)16-7-3-13(4-8-16)21(25)26-2/h3-12H,1-2H3/q+1
InChIKeyKEMUXGAPXWQEJA-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.93
Rot. Bonds2

About methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate

methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate (PubChem CID 171721923) has the molecular formula C21H16F2NO2S+ and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate
PubChem CID171721923
Molecular FormulaC21H16F2NO2S+
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Namemethyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate
SMILESCOC(=O)c1ccc([S+]2c3ccc(F)cc3N(C)c3cc(F)ccc32)cc1
InChIInChI=1S/C21H16F2NO2S/c1-24-17-11-14(22)5-9-19(17)27(20-10-6-15(23)12-18(20)24)16-7-3-13(4-8-16)21(25)26-2/h3-12H,1-2H3/q+1
InChIKeyKEMUXGAPXWQEJA-UHFFFAOYSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate?
The IUPAC name of methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate (CID 171721923) is methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate.
What is the SMILES notation for methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate?
The canonical SMILES for methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate is COC(=O)c1ccc([S+]2c3ccc(F)cc3N(C)c3cc(F)ccc32)cc1.
What is the InChIKey of methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate?
The InChIKey is KEMUXGAPXWQEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2NO2S/c1-24-17-11-14(22)5-9-19(17)27(20-10-6-15(23)12-18(20)24)16-7-3-13(4-8-16)21(25)26-2/h3-12H,1-2H3/q+1.
What are the key properties of methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate?
methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate has a molecular weight of 384.43 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,8-difluoro-10-methylphenothiazin-5-ium-5-yl)benzoate is sourced from PubChem (CID 171721923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).