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

C13H15ClN2O2S — CID 62729387

IUPAC3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCCOc1ccc2nc(NC(=O)C(C)CCl)sc2c1
InChIInChI=1S/C13H15ClN2O2S/c1-3-18-9-4-5-10-11(6-9)19-13(15-10)16-12(17)8(2)7-14/h4-6,8H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyODHDUNGFVFBXTC-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.51
Rot. Bonds5

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

3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 62729387) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID62729387
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCCOc1ccc2nc(NC(=O)C(C)CCl)sc2c1
InChIInChI=1S/C13H15ClN2O2S/c1-3-18-9-4-5-10-11(6-9)19-13(15-10)16-12(17)8(2)7-14/h4-6,8H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyODHDUNGFVFBXTC-UHFFFAOYSA-N
XLogP3.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 19133842
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 56523125
2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 11611194

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 62729387) is 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide is CCOc1ccc2nc(NC(=O)C(C)CCl)sc2c1.
What is the InChIKey of 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is ODHDUNGFVFBXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-3-18-9-4-5-10-11(6-9)19-13(15-10)16-12(17)8(2)7-14/h4-6,8H,3,7H2,1-2H3,(H,15,16,17).
What are the key properties of 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 298.80 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 62729387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).