acetic acid;1,3-benzothiazol-2-amine

C9H10N2O2S — CID 172786962

IUPACacetic acid;1,3-benzothiazol-2-amine
SMILESCC(=O)O.Nc1nc2ccccc2s1
InChIInChI=1S/C7H6N2S.C2H4O2/c8-7-9-5-3-1-2-4-6(5)10-7;1-2(3)4/h1-4H,(H2,8,9);1H3,(H,3,4)
InChIKeyPALGKVYUCUSALX-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.97
Rot. Bonds

About acetic acid;1,3-benzothiazol-2-amine

acetic acid;1,3-benzothiazol-2-amine (PubChem CID 172786962) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is acetic acid;1,3-benzothiazol-2-amine.

Molecular Properties

Compound Nameacetic acid;1,3-benzothiazol-2-amine
PubChem CID172786962
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Nameacetic acid;1,3-benzothiazol-2-amine
SMILESCC(=O)O.Nc1nc2ccccc2s1
InChIInChI=1S/C7H6N2S.C2H4O2/c8-7-9-5-3-1-2-4-6(5)10-7;1-2(3)4/h1-4H,(H2,8,9);1H3,(H,3,4)
InChIKeyPALGKVYUCUSALX-UHFFFAOYSA-N
XLogP1.97
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

zinc;bis(1,3-benzothiazol-2-amine);diacetate
CID 139065802
bis(1,3-benzothiazol-2-amine);phosphoric acid
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(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine
CID 86760076
2-methyl-1,3-benzothiazole;urea
CID 161197769
2-aminobenzenethiol;aniline;1,3-benzothiazol-2-amine
CID 159847568
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
CID 91100037
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-benzothiazol-2-amine?
The IUPAC name of acetic acid;1,3-benzothiazol-2-amine (CID 172786962) is acetic acid;1,3-benzothiazol-2-amine.
What is the SMILES notation for acetic acid;1,3-benzothiazol-2-amine?
The canonical SMILES for acetic acid;1,3-benzothiazol-2-amine is CC(=O)O.Nc1nc2ccccc2s1.
What is the InChIKey of acetic acid;1,3-benzothiazol-2-amine?
The InChIKey is PALGKVYUCUSALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S.C2H4O2/c8-7-9-5-3-1-2-4-6(5)10-7;1-2(3)4/h1-4H,(H2,8,9);1H3,(H,3,4).
What are the key properties of acetic acid;1,3-benzothiazol-2-amine?
acetic acid;1,3-benzothiazol-2-amine has a molecular weight of 210.26 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-benzothiazol-2-amine is sourced from PubChem (CID 172786962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).