(2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate

C20H18N2O4S — CID 91196268

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate
SMILESO=C(CCCN1c2ccccc2Sc2ccccc21)On1c(O)ccc1O
InChIInChI=1S/C20H18N2O4S/c23-18-11-12-19(24)22(18)26-20(25)10-5-13-21-14-6-1-3-8-16(14)27-17-9-4-2-7-15(17)21/h1-4,6-9,11-12,23-24H,5,10,13H2
InChIKeyDMWLXJHTCAJPLU-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.94
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate

(2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate (PubChem CID 91196268) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate
PubChem CID91196268
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate
SMILESO=C(CCCN1c2ccccc2Sc2ccccc21)On1c(O)ccc1O
InChIInChI=1S/C20H18N2O4S/c23-18-11-12-19(24)22(18)26-20(25)10-5-13-21-14-6-1-3-8-16(14)27-17-9-4-2-7-15(17)21/h1-4,6-9,11-12,23-24H,5,10,13H2
InChIKeyDMWLXJHTCAJPLU-UHFFFAOYSA-N
XLogP3.94
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
10-(4-bromobutyl)phenothiazine
CID 14549797
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
(2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2417417
10-butylphenothiazine;propane
CID 177020956
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenothiazin-10-ylpropanoate
CID 29169336

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate (CID 91196268) is (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate is O=C(CCCN1c2ccccc2Sc2ccccc21)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate?
The InChIKey is DMWLXJHTCAJPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-18-11-12-19(24)22(18)26-20(25)10-5-13-21-14-6-1-3-8-16(14)27-17-9-4-2-7-15(17)21/h1-4,6-9,11-12,23-24H,5,10,13H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate has a molecular weight of 382.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-phenothiazin-10-ylbutanoate is sourced from PubChem (CID 91196268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).