acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron

C19H19F2FeN3O2S2 — CID 159283598

IUPACacetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron
SMILESCC(=O)O.Cc1cc2c(C)nsc2cc1F.Cc1nsc2cc(F)c(N)cc12.[Fe]
InChIInChI=1S/C9H8FNS.C8H7FN2S.C2H4O2.Fe/c1-5-3-7-6(2)11-12-9(7)4-8(5)10;1-4-5-2-7(10)6(9)3-8(5)12-11-4;1-2(3)4;/h3-4H,1-2H3;2-3H,10H2,1H3;1H3,(H,3,4);
InChIKeyRXLQLYUVPHBCET-UHFFFAOYSA-N
MW479.36 g/mol
LogP5.47
Rot. Bonds

About acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron

acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron (PubChem CID 159283598) has the molecular formula C19H19F2FeN3O2S2 and a molecular weight of 479.36 g/mol. Its IUPAC name is acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron.

Molecular Properties

Compound Nameacetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron
PubChem CID159283598
Molecular FormulaC19H19F2FeN3O2S2
Molecular Weight479.36 g/mol
Exact Mass479.02
IUPAC Nameacetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron
SMILESCC(=O)O.Cc1cc2c(C)nsc2cc1F.Cc1nsc2cc(F)c(N)cc12.[Fe]
InChIInChI=1S/C9H8FNS.C8H7FN2S.C2H4O2.Fe/c1-5-3-7-6(2)11-12-9(7)4-8(5)10;1-4-5-2-7(10)6(9)3-8(5)12-11-4;1-2(3)4;/h3-4H,1-2H3;2-3H,10H2,1H3;1H3,(H,3,4);
InChIKeyRXLQLYUVPHBCET-UHFFFAOYSA-N
XLogP5.47
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron with MolForge

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Launch Full Analysis

Related Compounds

potassium;6-chloro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3,5-dimethyl-1,2-benzothiazole;fluoride
CID 162160493
acetic acid;5-amino-2-chloro-4-fluorobenzoic acid;2-chloro-4-fluoro-5-methylbenzoic acid
CID 157068399
6-chloro-3,5-dimethyl-1,2-benzothiazole;dichlorocopper;3,5-dimethyl-1,2-benzothiazol-6-amine
CID 159515450
3-methyl-1,2-benzothiazole-5-carboxylic acid
CID 15054423
3-amino-5-methyl-1,2-benzothiazole-6-carboxamide
CID 58841102
2-(4-amino-5-fluoro-2-methylphenyl)acetic acid
CID 91755197
ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate
CID 117381147
1-[(3-amino-6-fluoro-1,2-benzothiazol-5-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25227290
acetic acid;1,3,5-trifluorobenzene
CID 162178148
6-fluoro-3,5-dimethyl-1-benzothiophene
CID 89233564
(5-amino-2,4-difluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanone
CID 81050999
4-bromo-6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-bromopyrrolidine-2,5-dione;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;1-[[1-(methylideneamino)cyclohexyl]diazenyl]cyclohexane-1-carbonitrile
CID 54059681

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron?
The IUPAC name of acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron (CID 159283598) is acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron.
What is the SMILES notation for acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron?
The canonical SMILES for acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron is CC(=O)O.Cc1cc2c(C)nsc2cc1F.Cc1nsc2cc(F)c(N)cc12.[Fe].
What is the InChIKey of acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron?
The InChIKey is RXLQLYUVPHBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS.C8H7FN2S.C2H4O2.Fe/c1-5-3-7-6(2)11-12-9(7)4-8(5)10;1-4-5-2-7(10)6(9)3-8(5)12-11-4;1-2(3)4;/h3-4H,1-2H3;2-3H,10H2,1H3;1H3,(H,3,4);.
What are the key properties of acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron?
acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron has a molecular weight of 479.36 g/mol, XLogP of 5.47, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-fluoro-3,5-dimethyl-1,2-benzothiazole;6-fluoro-3-methyl-1,2-benzothiazol-5-amine;iron is sourced from PubChem (CID 159283598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).