2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid

C21H15NO3S2 — CID 2385059

IUPAC2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H15NO3S2/c23-20(13-26-17-10-4-1-7-14(17)21(24)25)22-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)22/h1-12H,13H2,(H,24,25)
InChIKeyWLLYJAYQYUTTET-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.31
Rot. Bonds4

About 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid

2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid (PubChem CID 2385059) has the molecular formula C21H15NO3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid
PubChem CID2385059
Molecular FormulaC21H15NO3S2
Molecular Weight393.49 g/mol
Exact Mass393.05
IUPAC Name2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H15NO3S2/c23-20(13-26-17-10-4-1-7-14(17)21(24)25)22-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)22/h1-12H,13H2,(H,24,25)
InChIKeyWLLYJAYQYUTTET-UHFFFAOYSA-N
XLogP5.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

F0270-0021
CID 2731746
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
2-[(10H-phenothiazin-10-ylcarbonyl)amino]benzoic acid
CID 1143971
3-(2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamido)benzoic acid
CID 2876008
3-[3,7-Bis(dimethylamino)phenothiazine-10-carbonyl]benzoic acid
CID 44522048
4-[[(2R)-8-fluoro-3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 145969290
4-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 1474969
4-[(3-Fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 3339810
10-Benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4175792
(2E)-2-benzylidene-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 5869645
2-({2-[(2-Fluorophenyl)amino]-2-oxoethyl}thio)benzoic acid
CID 704794

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid (CID 2385059) is 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid is O=C(O)c1ccccc1SCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid?
The InChIKey is WLLYJAYQYUTTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3S2/c23-20(13-26-17-10-4-1-7-14(17)21(24)25)22-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)22/h1-12H,13H2,(H,24,25).
What are the key properties of 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid?
2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid has a molecular weight of 393.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylbenzoic acid is sourced from PubChem (CID 2385059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).