2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol

C22H22N2O2S — CID 18334453

IUPAC2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol
SMILESCc1ccc2c(c1C)N(CCNc1ccccc1O)c1ccccc1S2=O
InChIInChI=1S/C22H22N2O2S/c1-15-11-12-21-22(16(15)2)24(18-8-4-6-10-20(18)27(21)26)14-13-23-17-7-3-5-9-19(17)25/h3-12,23,25H,13-14H2,1-2H3
InChIKeyWKZHBXODUCNDKZ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.74
Rot. Bonds4

About 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol

2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol (PubChem CID 18334453) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol.

Molecular Properties

Compound Name2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol
PubChem CID18334453
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol
SMILESCc1ccc2c(c1C)N(CCNc1ccccc1O)c1ccccc1S2=O
InChIInChI=1S/C22H22N2O2S/c1-15-11-12-21-22(16(15)2)24(18-8-4-6-10-20(18)27(21)26)14-13-23-17-7-3-5-9-19(17)25/h3-12,23,25H,13-14H2,1-2H3
InChIKeyWKZHBXODUCNDKZ-UHFFFAOYSA-N
XLogP4.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol?
The IUPAC name of 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol (CID 18334453) is 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol.
What is the SMILES notation for 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol?
The canonical SMILES for 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol is Cc1ccc2c(c1C)N(CCNc1ccccc1O)c1ccccc1S2=O.
What is the InChIKey of 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol?
The InChIKey is WKZHBXODUCNDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-11-12-21-22(16(15)2)24(18-8-4-6-10-20(18)27(21)26)14-13-23-17-7-3-5-9-19(17)25/h3-12,23,25H,13-14H2,1-2H3.
What are the key properties of 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol?
2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol has a molecular weight of 378.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol is sourced from PubChem (CID 18334453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).