3-(1,3-benzothiazole-6-carbonylamino)butanoic acid

C12H12N2O3S — CID 43360749

IUPAC3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C12H12N2O3S/c1-7(4-11(15)16)14-12(17)8-2-3-9-10(5-8)18-6-13-9/h2-3,5-7H,4H2,1H3,(H,14,17)(H,15,16)
InChIKeyKJAHGUPDKBEOJN-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.89
Rot. Bonds4

About 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid

3-(1,3-benzothiazole-6-carbonylamino)butanoic acid (PubChem CID 43360749) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
PubChem CID43360749
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-(1,3-benzothiazole-6-carbonylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C12H12N2O3S/c1-7(4-11(15)16)14-12(17)8-2-3-9-10(5-8)18-6-13-9/h2-3,5-7H,4H2,1H3,(H,14,17)(H,15,16)
InChIKeyKJAHGUPDKBEOJN-UHFFFAOYSA-N
XLogP1.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylethyl)-1,3-benzothiazole-6-carboxamide
CID 4571608
N-(1-hydroxy-4-methylpentan-3-yl)-1,3-benzothiazole-6-carboxamide
CID 103782331
N-(1-hydroxy-4-methylpentan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 61245318
N-[1-(4-fluorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 17474302
(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid
CID 107829741
2-[[2-(1,3-benzothiazole-6-carbonylamino)-3,3-dimethylbutanoyl]amino]propanoic acid
CID 78030802
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 112759028
4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
CID 62041776
N-(2-amino-1-cyclopropylethyl)-1,3-benzothiazole-6-carboxamide
CID 119616230
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid
CID 60832571

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid?
The IUPAC name of 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid (CID 43360749) is 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid?
The canonical SMILES for 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid is CC(CC(=O)O)NC(=O)c1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid?
The InChIKey is KJAHGUPDKBEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7(4-11(15)16)14-12(17)8-2-3-9-10(5-8)18-6-13-9/h2-3,5-7H,4H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid?
3-(1,3-benzothiazole-6-carbonylamino)butanoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazole-6-carbonylamino)butanoic acid is sourced from PubChem (CID 43360749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).