methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate

C20H14F2NO2S+ — CID 171721978

IUPACmethyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate
SMILESCOC(=O)c1cccc([S+]2c3ccc(F)cc3Nc3cc(F)ccc32)c1
InChIInChI=1S/C20H14F2NO2S/c1-25-20(24)12-3-2-4-15(9-12)26-18-7-5-13(21)10-16(18)23-17-11-14(22)6-8-19(17)26/h2-11,23H,1H3/q+1
InChIKeyKNPCPQKTFIQCDH-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.90
Rot. Bonds2

About methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate

methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate (PubChem CID 171721978) has the molecular formula C20H14F2NO2S+ and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate
PubChem CID171721978
Molecular FormulaC20H14F2NO2S+
Molecular Weight370.40 g/mol
Exact Mass370.07
IUPAC Namemethyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate
SMILESCOC(=O)c1cccc([S+]2c3ccc(F)cc3Nc3cc(F)ccc32)c1
InChIInChI=1S/C20H14F2NO2S/c1-25-20(24)12-3-2-4-15(9-12)26-18-7-5-13(21)10-16(18)23-17-11-14(22)6-8-19(17)26/h2-11,23H,1H3/q+1
InChIKeyKNPCPQKTFIQCDH-UHFFFAOYSA-N
XLogP4.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluorobenzoate
CID 521184
CID 70265363
CID 70265363
CID 159558349
CID 159558349
dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate
CID 171589660
CID 170307924
CID 170307924
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
CID 171589717
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 3-methanidylbenzoate;zinc
CID 175852930
methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate
CID 10320569
methyl 3-[(2,4-difluorobenzoyl)amino]benzoate
CID 40652964

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate?
The IUPAC name of methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate (CID 171721978) is methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate.
What is the SMILES notation for methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate?
The canonical SMILES for methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate is COC(=O)c1cccc([S+]2c3ccc(F)cc3Nc3cc(F)ccc32)c1.
What is the InChIKey of methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate?
The InChIKey is KNPCPQKTFIQCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2NO2S/c1-25-20(24)12-3-2-4-15(9-12)26-18-7-5-13(21)10-16(18)23-17-11-14(22)6-8-19(17)26/h2-11,23H,1H3/q+1.
What are the key properties of methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate?
methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate has a molecular weight of 370.40 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,8-difluoro-10H-phenothiazin-5-ium-5-yl)benzoate is sourced from PubChem (CID 171721978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).