ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate

C18H19NO2S — CID 118593708

IUPACethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate
SMILESCCOC(=O)CN1c2ccc(C)cc2Sc2cc(C)ccc21
InChIInChI=1S/C18H19NO2S/c1-4-21-18(20)11-19-14-7-5-12(2)9-16(14)22-17-10-13(3)6-8-15(17)19/h5-10H,4,11H2,1-3H3
InChIKeyXLGGZKMMHSUIBJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.47
Rot. Bonds3

About ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate

ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate (PubChem CID 118593708) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate
PubChem CID118593708
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Nameethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate
SMILESCCOC(=O)CN1c2ccc(C)cc2Sc2cc(C)ccc21
InChIInChI=1S/C18H19NO2S/c1-4-21-18(20)11-19-14-7-5-12(2)9-16(14)22-17-10-13(3)6-8-15(17)19/h5-10H,4,11H2,1-3H3
InChIKeyXLGGZKMMHSUIBJ-UHFFFAOYSA-N
XLogP4.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate?
The IUPAC name of ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate (CID 118593708) is ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate.
What is the SMILES notation for ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate?
The canonical SMILES for ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate is CCOC(=O)CN1c2ccc(C)cc2Sc2cc(C)ccc21.
What is the InChIKey of ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate?
The InChIKey is XLGGZKMMHSUIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-4-21-18(20)11-19-14-7-5-12(2)9-16(14)22-17-10-13(3)6-8-15(17)19/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate?
ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate has a molecular weight of 313.42 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,7-dimethylphenothiazin-10-yl)acetate is sourced from PubChem (CID 118593708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).