acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride

C14H14ClN3O2S — CID 87151832

IUPACacetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride
SMILESCC(=O)O.Nc1ccc2nc3ccc(=[NH2+])cc-3sc2c1.[Cl-]
InChIInChI=1S/C12H9N3S.C2H4O2.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4;/h1-6,13H,14H2;1H3,(H,3,4);1H
InChIKeyWRSSRGKGTYLLCU-UHFFFAOYSA-N
MW323.81 g/mol
LogP-2.26
Rot. Bonds

About acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride

acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride (PubChem CID 87151832) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride.

Molecular Properties

Compound Nameacetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride
PubChem CID87151832
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Nameacetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride
SMILESCC(=O)O.Nc1ccc2nc3ccc(=[NH2+])cc-3sc2c1.[Cl-]
InChIInChI=1S/C12H9N3S.C2H4O2.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4;/h1-6,13H,14H2;1H3,(H,3,4);1H
InChIKeyWRSSRGKGTYLLCU-UHFFFAOYSA-N
XLogP-2.26
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
phenothiazin-3-ylideneazanium
CID 88897995
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
(1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol
CID 40579547
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N,N-dimethylpropanamide
CID 61369390
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-(6-amino-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]acetamide
CID 43270858
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 60960374
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
2-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367807
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
CID 159676609
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfanylpropanamide
CID 54907894

Frequently Asked Questions

What is the IUPAC name of acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride?
The IUPAC name of acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride (CID 87151832) is acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride.
What is the SMILES notation for acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride?
The canonical SMILES for acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride is CC(=O)O.Nc1ccc2nc3ccc(=[NH2+])cc-3sc2c1.[Cl-].
What is the InChIKey of acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride?
The InChIKey is WRSSRGKGTYLLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S.C2H4O2.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4;/h1-6,13H,14H2;1H3,(H,3,4);1H.
What are the key properties of acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride?
acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride has a molecular weight of 323.81 g/mol, XLogP of -2.26, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(7-aminophenothiazin-3-ylidene)azanium;chloride is sourced from PubChem (CID 87151832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).