8,9-dichloro-10H-phenothiazine-3-carboxylic acid

C13H7Cl2NO2S — CID 10018387

IUPAC8,9-dichloro-10H-phenothiazine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Sc1ccc(Cl)c(Cl)c1N2
InChIInChI=1S/C13H7Cl2NO2S/c14-7-2-4-9-12(11(7)15)16-8-3-1-6(13(17)18)5-10(8)19-9/h1-5,16H,(H,17,18)
InChIKeyRJEYAFZGLRMZEG-UHFFFAOYSA-N
MW312.18 g/mol
LogP4.90
Rot. Bonds1

About 8,9-dichloro-10H-phenothiazine-3-carboxylic acid

8,9-dichloro-10H-phenothiazine-3-carboxylic acid (PubChem CID 10018387) has the molecular formula C13H7Cl2NO2S and a molecular weight of 312.18 g/mol. Its IUPAC name is 8,9-dichloro-10H-phenothiazine-3-carboxylic acid.

Molecular Properties

Compound Name8,9-dichloro-10H-phenothiazine-3-carboxylic acid
PubChem CID10018387
Molecular FormulaC13H7Cl2NO2S
Molecular Weight312.18 g/mol
Exact Mass310.96
IUPAC Name8,9-dichloro-10H-phenothiazine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Sc1ccc(Cl)c(Cl)c1N2
InChIInChI=1S/C13H7Cl2NO2S/c14-7-2-4-9-12(11(7)15)16-8-3-1-6(13(17)18)5-10(8)19-9/h1-5,16H,(H,17,18)
InChIKeyRJEYAFZGLRMZEG-UHFFFAOYSA-N
XLogP4.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
CID 115096230
4-chloro-3-fluorobenzoic acid
CID 2736536
3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
CID 115098822
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 118373184
(2-amino-10H-phenothiazin-1-yl)-phenylmethanone
CID 141187611
carbonyl dichloride;3,4-dichloro-10H-phenothiazine
CID 22662709
4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
4-chloro-3-ethylbenzoic acid
CID 21412279
4-chloro-3-(2-oxo-1,3-dihydroindol-5-yl)benzoic acid
CID 146216092

Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-10H-phenothiazine-3-carboxylic acid?
The IUPAC name of 8,9-dichloro-10H-phenothiazine-3-carboxylic acid (CID 10018387) is 8,9-dichloro-10H-phenothiazine-3-carboxylic acid.
What is the SMILES notation for 8,9-dichloro-10H-phenothiazine-3-carboxylic acid?
The canonical SMILES for 8,9-dichloro-10H-phenothiazine-3-carboxylic acid is O=C(O)c1ccc2c(c1)Sc1ccc(Cl)c(Cl)c1N2.
What is the InChIKey of 8,9-dichloro-10H-phenothiazine-3-carboxylic acid?
The InChIKey is RJEYAFZGLRMZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO2S/c14-7-2-4-9-12(11(7)15)16-8-3-1-6(13(17)18)5-10(8)19-9/h1-5,16H,(H,17,18).
What are the key properties of 8,9-dichloro-10H-phenothiazine-3-carboxylic acid?
8,9-dichloro-10H-phenothiazine-3-carboxylic acid has a molecular weight of 312.18 g/mol, XLogP of 4.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dichloro-10H-phenothiazine-3-carboxylic acid is sourced from PubChem (CID 10018387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).