4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid

C12H14N2O2S — CID 82192999

IUPAC4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
SMILESCc1ccc2nc(NCCCC(=O)O)sc2c1
InChIInChI=1S/C12H14N2O2S/c1-8-4-5-9-10(7-8)17-12(14-9)13-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAITACAVHFINOQO-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.88
Rot. Bonds5

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

4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid (PubChem CID 82192999) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
PubChem CID82192999
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
SMILESCc1ccc2nc(NCCCC(=O)O)sc2c1
InChIInChI=1S/C12H14N2O2S/c1-8-4-5-9-10(7-8)17-12(14-9)13-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyAITACAVHFINOQO-UHFFFAOYSA-N
XLogP2.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193008
4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193020
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005
4-[(6-propoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193021
4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
CID 60864154
6-methyl-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142262
N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine
CID 79142843
N-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-amine
CID 78908863
ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
CID 60648615
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
3-(tert-butylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 60851102

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid (CID 82192999) is 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid is Cc1ccc2nc(NCCCC(=O)O)sc2c1.
What is the InChIKey of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid?
The InChIKey is AITACAVHFINOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-4-5-9-10(7-8)17-12(14-9)13-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid?
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 82192999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).