N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide

C12H13ClN2OS — CID 3279021

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H13ClN2OS/c1-12(2,3)10(16)15-11-14-8-5-4-7(13)6-9(8)17-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyYEKYPNVFFZQMIV-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.93
Rot. Bonds1

About N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide (PubChem CID 3279021) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
PubChem CID3279021
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C12H13ClN2OS/c1-12(2,3)10(16)15-11-14-8-5-4-7(13)6-9(8)17-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyYEKYPNVFFZQMIV-UHFFFAOYSA-N
XLogP3.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide (CID 3279021) is N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide?
The InChIKey is YEKYPNVFFZQMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-12(2,3)10(16)15-11-14-8-5-4-7(13)6-9(8)17-11/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide has a molecular weight of 268.77 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 3279021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).