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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Related Compounds

2H-1,4-Benzothiazine-2-carboxylic acid, 3,4-dihydro-2-(diethylamino)-7-methyl-3-oxo-, ethyl ester
CID 619280
1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-, acetate
CID 17966
Novazine
CID 65735
Acetic acid, dihydrochloride
CID 24184148
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-[(5E)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetate
CID 155562776
ethyl 2-[(5Z)-5-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 168282269
ethyl 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 168287812
2-(dimethylamino)ethyl 10H-phenothiazine-10-carboxylate
CID 24841476
ethyl (E)-2-cyano-3-(10-methylphenothiazin-3-yl)prop-2-enoate
CID 2335322
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-phenothiazin-10-ylacetate
CID 172441796
beta-(10-Phenothiazyl) propionic acid ethyl ester
CID 20768351
10-Ethyl-3,7-dimethyl-10H-phenothiazine
CID 58800458

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).