3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide

C13H16ClN3OS — CID 106278880

IUPAC3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,11(18)15-3)7-16-12-17-9-5-4-8(14)6-10(9)19-12/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyCMFQQBVPALDCLJ-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.13
Rot. Bonds4

About 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide

3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide (PubChem CID 106278880) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide
PubChem CID106278880
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,11(18)15-3)7-16-12-17-9-5-4-8(14)6-10(9)19-12/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyCMFQQBVPALDCLJ-UHFFFAOYSA-N
XLogP3.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 112794492
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79525880
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 61181031
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
CID 79529020
6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79526174

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide (CID 106278880) is 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide?
The InChIKey is CMFQQBVPALDCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(2,11(18)15-3)7-16-12-17-9-5-4-8(14)6-10(9)19-12/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide?
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide has a molecular weight of 297.81 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106278880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).