2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid

C21H26N2O5S — CID 20715046

IUPAC2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid
SMILESCc1ccc2c(c1C)N(CCCN(CC(=O)O)CC(O)O)c1ccccc1S2=O
InChIInChI=1S/C21H26N2O5S/c1-14-8-9-18-21(15(14)2)23(16-6-3-4-7-17(16)29(18)28)11-5-10-22(12-19(24)25)13-20(26)27/h3-4,6-9,19,24-25H,5,10-13H2,1-2H3,(H,26,27)
InChIKeyCXRPDZDSFVHISI-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.01
Rot. Bonds8

About 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid

2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid (PubChem CID 20715046) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid
PubChem CID20715046
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid
SMILESCc1ccc2c(c1C)N(CCCN(CC(=O)O)CC(O)O)c1ccccc1S2=O
InChIInChI=1S/C21H26N2O5S/c1-14-8-9-18-21(15(14)2)23(16-6-3-4-7-17(16)29(18)28)11-5-10-22(12-19(24)25)13-20(26)27/h3-4,6-9,19,24-25H,5,10-13H2,1-2H3,(H,26,27)
InChIKeyCXRPDZDSFVHISI-UHFFFAOYSA-N
XLogP2.01
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]ethane-1,1-diol
CID 20715049
2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile
CID 163596583
2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione
CID 12052205
1,2-dimethyl-10-(3-piperidin-1-ylpropyl)phenothiazine 5-oxide
CID 18334407
2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol
CID 18334453
10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide
CID 12052203
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
CID 20633041
2-[2-[bis(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]acetic acid
CID 6394180
2-[2-methylpropyl(3-phenoxypropyl)amino]acetic acid
CID 63064164
N-benzyl-3-(6,7-dimethyl-10-oxo-2-propoxypyrido[2,3-b][1,4]benzothiazin-5-yl)propan-1-amine
CID 18510510
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2,2-dihydroxyethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 146322844
2-[3-(2,5-dimethylphenoxy)propyl-(2-methylpropyl)amino]acetic acid
CID 63066276

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid?
The IUPAC name of 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid (CID 20715046) is 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid?
The canonical SMILES for 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid is Cc1ccc2c(c1C)N(CCCN(CC(=O)O)CC(O)O)c1ccccc1S2=O.
What is the InChIKey of 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid?
The InChIKey is CXRPDZDSFVHISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-8-9-18-21(15(14)2)23(16-6-3-4-7-17(16)29(18)28)11-5-10-22(12-19(24)25)13-20(26)27/h3-4,6-9,19,24-25H,5,10-13H2,1-2H3,(H,26,27).
What are the key properties of 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid?
2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid has a molecular weight of 418.52 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dihydroxyethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetic acid is sourced from PubChem (CID 20715046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).