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

C14H17ClN2OS — CID 108767769

IUPAC3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
SMILESCCc1ccc2nc(NC(=O)C(C)(C)CCl)sc2c1
InChIInChI=1S/C14H17ClN2OS/c1-4-9-5-6-10-11(7-9)19-13(16-10)17-12(18)14(2,3)8-15/h5-7H,4,8H2,1-3H3,(H,16,17,18)
InChIKeyODCPJXBFKVDMDT-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.06
Rot. Bonds4

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

3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide (PubChem CID 108767769) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
PubChem CID108767769
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
SMILESCCc1ccc2nc(NC(=O)C(C)(C)CCl)sc2c1
InChIInChI=1S/C14H17ClN2OS/c1-4-9-5-6-10-11(7-9)19-13(16-10)17-12(18)14(2,3)8-15/h5-7H,4,8H2,1-3H3,(H,16,17,18)
InChIKeyODCPJXBFKVDMDT-UHFFFAOYSA-N
XLogP4.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
6-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 26243830
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4,5-trimethoxybenzamide
CID 2452584
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
CID 127028892
4-butyl-N-(6-ethyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 108745483
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
1-ethyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51130973
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide (CID 108767769) is 3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide is CCc1ccc2nc(NC(=O)C(C)(C)CCl)sc2c1.
What is the InChIKey of 3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide?
The InChIKey is ODCPJXBFKVDMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-4-9-5-6-10-11(7-9)19-13(16-10)17-12(18)14(2,3)8-15/h5-7H,4,8H2,1-3H3,(H,16,17,18).
What are the key properties of 3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide?
3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide has a molecular weight of 296.82 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 108767769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).