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

C14H18N2O2S — CID 66353793

IUPAC4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1snc2ccccc12
InChIInChI=1S/C14H18N2O2S/c1-10(2)16(9-5-8-13(17)18)14-11-6-3-4-7-12(11)15-19-14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyWGMHNSAOPXCGOK-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.38
Rot. Bonds6

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

4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid (PubChem CID 66353793) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid
PubChem CID66353793
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)c1snc2ccccc12
InChIInChI=1S/C14H18N2O2S/c1-10(2)16(9-5-8-13(17)18)14-11-6-3-4-7-12(11)15-19-14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyWGMHNSAOPXCGOK-UHFFFAOYSA-N
XLogP3.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide
CID 66355709
2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid
CID 66355052
methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate
CID 66354680
N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine
CID 66354069
3-[propan-2-yl(quinazolin-4-yl)amino]propanoic acid
CID 60895280
N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine
CID 66353647
2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine
CID 104556666
4-[propan-2-yl(1,3-thiazol-2-yl)amino]butanoic acid
CID 60828365
2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid
CID 104571654
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
CID 60828366

Frequently Asked Questions

What is the IUPAC name of 4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid (CID 66353793) is 4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)c1snc2ccccc12.
What is the InChIKey of 4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid?
The InChIKey is WGMHNSAOPXCGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10(2)16(9-5-8-13(17)18)14-11-6-3-4-7-12(11)15-19-14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid?
4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid has a molecular weight of 278.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 66353793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).