N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine

C13H17ClN2OS — CID 79526073

IUPACN-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
SMILESCCCCOCCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H17ClN2OS/c1-2-3-7-17-8-6-15-13-16-11-5-4-10(14)9-12(11)18-13/h4-5,9H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyJXZVJTZQLRMOGS-UHFFFAOYSA-N
MW284.81 g/mol
LogP4.18
Rot. Bonds7

About N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine

N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine (PubChem CID 79526073) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
PubChem CID79526073
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
SMILESCCCCOCCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H17ClN2OS/c1-2-3-7-17-8-6-15-13-16-11-5-4-10(14)9-12(11)18-13/h4-5,9H,2-3,6-8H2,1H3,(H,15,16)
InChIKeyJXZVJTZQLRMOGS-UHFFFAOYSA-N
XLogP4.18
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine 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

6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
CID 79529020
6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79526174
2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
CID 82940537
6-bromo-N-(3-propoxypropyl)-1,3-benzothiazol-2-amine
CID 82943869
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79525880
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
6-chloro-N-(2-cyclobutylethyl)-1,3-benzothiazol-2-amine
CID 113479115
6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
CID 79528767
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
6-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine (CID 79526073) is N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine is CCCCOCCNc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine?
The InChIKey is JXZVJTZQLRMOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-2-3-7-17-8-6-15-13-16-11-5-4-10(14)9-12(11)18-13/h4-5,9H,2-3,6-8H2,1H3,(H,15,16).
What are the key properties of N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine?
N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine has a molecular weight of 284.81 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79526073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).