1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid

C17H16N2O2S — CID 137367001

IUPAC1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid
SMILESO=C(O)N1c2ccccc2Sc2cccc(N3CCCC3)c21
InChIInChI=1S/C17H16N2O2S/c20-17(21)19-12-6-1-2-8-14(12)22-15-9-5-7-13(16(15)19)18-10-3-4-11-18/h1-2,5-9H,3-4,10-11H2,(H,20,21)
InChIKeyAOFBTQJGVVYFHH-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.57
Rot. Bonds1

About 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid

1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid (PubChem CID 137367001) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid.

Molecular Properties

Compound Name1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid
PubChem CID137367001
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid
SMILESO=C(O)N1c2ccccc2Sc2cccc(N3CCCC3)c21
InChIInChI=1S/C17H16N2O2S/c20-17(21)19-12-6-1-2-8-14(12)22-15-9-5-7-13(16(15)19)18-10-3-4-11-18/h1-2,5-9H,3-4,10-11H2,(H,20,21)
InChIKeyAOFBTQJGVVYFHH-UHFFFAOYSA-N
XLogP4.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylphenothiazine-10-carboxylic acid;hydrochloride
CID 174463458
1-(diethylamino)phenothiazine-10-carboxylic acid
CID 137365111
phenothiazin-10-yl-(4-phenylpiperazin-1-yl)methanone
CID 1313122
2,3-dihydroindol-1-yl(phenothiazin-10-yl)methanone
CID 880577
4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
CID 134498265
2-pyrrolidin-1-ylbenzoyl chloride
CID 140507858
2,2,2-trifluoro-1-[1-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 87738459
1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
CID 6955810
3-(phenothiazine-10-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4610092
N-(1-chlorophenothiazin-10-yl)-2-piperidin-1-ylacetamide
CID 44555640
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid?
The IUPAC name of 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid (CID 137367001) is 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid.
What is the SMILES notation for 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid?
The canonical SMILES for 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid is O=C(O)N1c2ccccc2Sc2cccc(N3CCCC3)c21.
What is the InChIKey of 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid?
The InChIKey is AOFBTQJGVVYFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-17(21)19-12-6-1-2-8-14(12)22-15-9-5-7-13(16(15)19)18-10-3-4-11-18/h1-2,5-9H,3-4,10-11H2,(H,20,21).
What are the key properties of 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid?
1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylphenothiazine-10-carboxylic acid is sourced from PubChem (CID 137367001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).