2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid

C13H15ClN2O2S2 — CID 108777972

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(Nc1nc2ccc(Cl)cc2s1)C(=O)O
InChIInChI=1S/C13H15ClN2O2S2/c1-2-19-6-5-10(12(17)18)16-13-15-9-4-3-8(14)7-11(9)20-13/h3-4,7,10H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXHRATXRVCSDJIW-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.96
Rot. Bonds7

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108777972) has the molecular formula C13H15ClN2O2S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid
PubChem CID108777972
Molecular FormulaC13H15ClN2O2S2
Molecular Weight330.86 g/mol
Exact Mass330.03
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(Nc1nc2ccc(Cl)cc2s1)C(=O)O
InChIInChI=1S/C13H15ClN2O2S2/c1-2-19-6-5-10(12(17)18)16-13-15-9-4-3-8(14)7-11(9)20-13/h3-4,7,10H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXHRATXRVCSDJIW-UHFFFAOYSA-N
XLogP3.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 60852925
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 107143831
4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 108773507
2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid
CID 61454607
2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 112794492
6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine
CID 79526366
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
6-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 79525971

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid (CID 108777972) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid is CCSCCC(Nc1nc2ccc(Cl)cc2s1)C(=O)O.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is XHRATXRVCSDJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S2/c1-2-19-6-5-10(12(17)18)16-13-15-9-4-3-8(14)7-11(9)20-13/h3-4,7,10H,2,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 330.86 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108777972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).