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

C13H13ClN2O3S — CID 43529458

IUPAC6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H13ClN2O3S/c14-8-5-6-9-10(7-8)20-13(15-9)16-11(17)3-1-2-4-12(18)19/h5-7H,1-4H2,(H,18,19)(H,15,16,17)
InChIKeyNXUCKSKQGXEUQW-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.53
Rot. Bonds6

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

6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid (PubChem CID 43529458) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
PubChem CID43529458
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H13ClN2O3S/c14-8-5-6-9-10(7-8)20-13(15-9)16-11(17)3-1-2-4-12(18)19/h5-7H,1-4H2,(H,18,19)(H,15,16,17)
InChIKeyNXUCKSKQGXEUQW-UHFFFAOYSA-N
XLogP3.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid 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-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 61181031
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 7719954
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide
CID 2075016
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107020051
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid (CID 43529458) is 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid?
The InChIKey is NXUCKSKQGXEUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-8-5-6-9-10(7-8)20-13(15-9)16-11(17)3-1-2-4-12(18)19/h5-7H,1-4H2,(H,18,19)(H,15,16,17).
What are the key properties of 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid?
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid has a molecular weight of 312.78 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 43529458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).