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

C11H13ClN2OS — CID 79529020

IUPAC6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
SMILESCCOCCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H13ClN2OS/c1-2-15-6-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyXGTMIINUZKTLPQ-UHFFFAOYSA-N
MW256.76 g/mol
LogP3.40
Rot. Bonds5

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

6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine (PubChem CID 79529020) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
PubChem CID79529020
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
SMILESCCOCCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H13ClN2OS/c1-2-15-6-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyXGTMIINUZKTLPQ-UHFFFAOYSA-N
XLogP3.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
CID 79526073
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79526174
6-chloro-2-(2-ethoxyethylsulfanyl)-1,3-benzothiazole
CID 19806340
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79525880
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
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-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936
6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
CID 79528767

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine (CID 79529020) is 6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine is CCOCCNc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine?
The InChIKey is XGTMIINUZKTLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-2-15-6-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine?
6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine has a molecular weight of 256.76 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79529020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).