3-propanoylphenothiazine-10-carboxylic acid

C16H13NO3S — CID 154096158

IUPAC3-propanoylphenothiazine-10-carboxylic acid
SMILESCCC(=O)c1ccc2c(c1)Sc1ccccc1N2C(=O)O
InChIInChI=1S/C16H13NO3S/c1-2-13(18)10-7-8-12-15(9-10)21-14-6-4-3-5-11(14)17(12)16(19)20/h3-9H,2H2,1H3,(H,19,20)
InChIKeyHJKXVHYAFRCTRT-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.56
Rot. Bonds2

About 3-propanoylphenothiazine-10-carboxylic acid

3-propanoylphenothiazine-10-carboxylic acid (PubChem CID 154096158) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-propanoylphenothiazine-10-carboxylic acid.

Molecular Properties

Compound Name3-propanoylphenothiazine-10-carboxylic acid
PubChem CID154096158
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name3-propanoylphenothiazine-10-carboxylic acid
SMILESCCC(=O)c1ccc2c(c1)Sc1ccccc1N2C(=O)O
InChIInChI=1S/C16H13NO3S/c1-2-13(18)10-7-8-12-15(9-10)21-14-6-4-3-5-11(14)17(12)16(19)20/h3-9H,2H2,1H3,(H,19,20)
InChIKeyHJKXVHYAFRCTRT-UHFFFAOYSA-N
XLogP4.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylphenothiazine-10-carboxylic acid;hydrochloride
CID 174463458
methyl 10-carbonochloridoylphenothiazine-3-carboxylate
CID 154117249
1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one
CID 23276631
1-(3-methylsulfinylphenothiazin-10-yl)ethanone
CID 154392088
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
1-(diethylamino)phenothiazine-10-carboxylic acid
CID 137365111
1-phenylpropan-1-one;zirconium
CID 173295106
(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
CID 20838698
(3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone
CID 71517523
(3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone
CID 163811658
1-phenyl(111C)propan-1-one
CID 11159350
1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one
CID 154702901

Frequently Asked Questions

What is the IUPAC name of 3-propanoylphenothiazine-10-carboxylic acid?
The IUPAC name of 3-propanoylphenothiazine-10-carboxylic acid (CID 154096158) is 3-propanoylphenothiazine-10-carboxylic acid.
What is the SMILES notation for 3-propanoylphenothiazine-10-carboxylic acid?
The canonical SMILES for 3-propanoylphenothiazine-10-carboxylic acid is CCC(=O)c1ccc2c(c1)Sc1ccccc1N2C(=O)O.
What is the InChIKey of 3-propanoylphenothiazine-10-carboxylic acid?
The InChIKey is HJKXVHYAFRCTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-2-13(18)10-7-8-12-15(9-10)21-14-6-4-3-5-11(14)17(12)16(19)20/h3-9H,2H2,1H3,(H,19,20).
What are the key properties of 3-propanoylphenothiazine-10-carboxylic acid?
3-propanoylphenothiazine-10-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoylphenothiazine-10-carboxylic acid is sourced from PubChem (CID 154096158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).