3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid

C10H10N2O2S2 — CID 57063491

IUPAC3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
SMILESNc1ccc2nc(SCCC(=O)O)sc2c1
InChIInChI=1S/C10H10N2O2S2/c11-6-1-2-7-8(5-6)16-10(12-7)15-4-3-9(13)14/h1-2,5H,3-4,11H2,(H,13,14)
InChIKeyZBIOBRIKQHHLSW-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.45
Rot. Bonds4

About 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid

3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 57063491) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
PubChem CID57063491
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Name3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
SMILESNc1ccc2nc(SCCC(=O)O)sc2c1
InChIInChI=1S/C10H10N2O2S2/c11-6-1-2-7-8(5-6)16-10(12-7)15-4-3-9(13)14/h1-2,5H,3-4,11H2,(H,13,14)
InChIKeyZBIOBRIKQHHLSW-UHFFFAOYSA-N
XLogP2.45
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pentanamide
CID 114281764
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 82192417
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156
4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
CID 13491155
2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine
CID 54960974
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 61489831
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid (CID 57063491) is 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid is Nc1ccc2nc(SCCC(=O)O)sc2c1.
What is the InChIKey of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is ZBIOBRIKQHHLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c11-6-1-2-7-8(5-6)16-10(12-7)15-4-3-9(13)14/h1-2,5H,3-4,11H2,(H,13,14).
What are the key properties of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 254.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 57063491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).