2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid

C12H12N2O3S3 — CID 597356

IUPAC2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
SMILESCC(=O)NC(CSSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H12N2O3S3/c1-7(15)13-9(11(16)17)6-18-20-12-14-8-4-2-3-5-10(8)19-12/h2-5,9H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeySIBOONQDJCKTOO-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.63
Rot. Bonds6

About 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid

2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid (PubChem CID 597356) has the molecular formula C12H12N2O3S3 and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
PubChem CID597356
Molecular FormulaC12H12N2O3S3
Molecular Weight328.44 g/mol
Exact Mass328.00
IUPAC Name2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
SMILESCC(=O)NC(CSSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H12N2O3S3/c1-7(15)13-9(11(16)17)6-18-20-12-14-8-4-2-3-5-10(8)19-12/h2-5,9H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeySIBOONQDJCKTOO-UHFFFAOYSA-N
XLogP2.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate
CID 118001359
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid (CID 597356) is 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid is CC(=O)NC(CSSc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid?
The InChIKey is SIBOONQDJCKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S3/c1-7(15)13-9(11(16)17)6-18-20-12-14-8-4-2-3-5-10(8)19-12/h2-5,9H,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid?
2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid has a molecular weight of 328.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid is sourced from PubChem (CID 597356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).