5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide

C14H17BrN2O2S — CID 107907240

IUPAC5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
SMILESCCOc1ccc2nc(NC(=O)CCCCBr)sc2c1
InChIInChI=1S/C14H17BrN2O2S/c1-2-19-10-6-7-11-12(9-10)20-14(16-11)17-13(18)5-3-4-8-15/h6-7,9H,2-5,8H2,1H3,(H,16,17,18)
InChIKeyWTVXZKVBCMASML-UHFFFAOYSA-N
MW357.27 g/mol
LogP4.20
Rot. Bonds7

About 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide

5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 107907240) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
PubChem CID107907240
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
SMILESCCOc1ccc2nc(NC(=O)CCCCBr)sc2c1
InChIInChI=1S/C14H17BrN2O2S/c1-2-19-10-6-7-11-12(9-10)20-14(16-11)17-13(18)5-3-4-8-15/h6-7,9H,2-5,8H2,1H3,(H,16,17,18)
InChIKeyWTVXZKVBCMASML-UHFFFAOYSA-N
XLogP4.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
6-acetamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 78799553
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2677097
3-(3,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 26707945
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 17404886
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide (CID 107907240) is 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide is CCOc1ccc2nc(NC(=O)CCCCBr)sc2c1.
What is the InChIKey of 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is WTVXZKVBCMASML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-2-19-10-6-7-11-12(9-10)20-14(16-11)17-13(18)5-3-4-8-15/h6-7,9H,2-5,8H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide?
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 357.27 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 107907240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).