6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate

C13H13N2O3S- — CID 2063722

IUPAC6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
SMILESO=C([O-])CCCCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O3S/c16-11(7-3-4-8-12(17)18)15-13-14-9-5-1-2-6-10(9)19-13/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,14,15,16)/p-1
InChIKeyKUIGXJGQENXXEB-UHFFFAOYSA-M
MW277.32 g/mol
LogP1.55
Rot. Bonds6

About 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate

6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate (PubChem CID 2063722) has the molecular formula C13H13N2O3S- and a molecular weight of 277.32 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
PubChem CID2063722
Molecular FormulaC13H13N2O3S-
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
SMILESO=C([O-])CCCCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O3S/c16-11(7-3-4-8-12(17)18)15-13-14-9-5-1-2-6-10(9)19-13/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,14,15,16)/p-1
InChIKeyKUIGXJGQENXXEB-UHFFFAOYSA-M
XLogP1.55
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
N-(1,3-benzothiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 51284522
N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide
CID 24644798
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 2304671
N-(1,3-benzothiazol-2-yl)-3-[butyl(methyl)amino]propanamide
CID 108806837
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
CID 61037275
N-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 8571563
N-(1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18134779

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate?
The IUPAC name of 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate (CID 2063722) is 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate is O=C([O-])CCCCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate?
The InChIKey is KUIGXJGQENXXEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O3S/c16-11(7-3-4-8-12(17)18)15-13-14-9-5-1-2-6-10(9)19-13/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,14,15,16)/p-1.
What are the key properties of 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate?
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate has a molecular weight of 277.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate is sourced from PubChem (CID 2063722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).