N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide

C19H19BrN2O2S — CID 41235389

IUPACN-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1
InChIInChI=1S/C19H19BrN2O2S/c1-2-3-4-12-24-14-10-8-13(9-11-14)18(23)22-19-21-17-15(20)6-5-7-16(17)25-19/h5-11H,2-4,12H2,1H3,(H,21,22,23)
InChIKeyYLMAIZYNMJNZER-UHFFFAOYSA-N
MW419.34 g/mol
LogP5.88
Rot. Bonds7

About N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide

N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (PubChem CID 41235389) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
PubChem CID41235389
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1
InChIInChI=1S/C19H19BrN2O2S/c1-2-3-4-12-24-14-10-8-13(9-11-14)18(23)22-19-21-17-15(20)6-5-7-16(17)25-19/h5-11H,2-4,12H2,1H3,(H,21,22,23)
InChIKeyYLMAIZYNMJNZER-UHFFFAOYSA-N
XLogP5.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.34
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235388
4-butoxy-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40605559
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 42387687
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
N-(4-bromo-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045467
3-butoxy-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3483911
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
N-(4-bromo-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7203050
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide (CID 41235389) is N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide.
What is the SMILES notation for N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The canonical SMILES for N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1.
What is the InChIKey of N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
The InChIKey is YLMAIZYNMJNZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-2-3-4-12-24-14-10-8-13(9-11-14)18(23)22-19-21-17-15(20)6-5-7-16(17)25-19/h5-11H,2-4,12H2,1H3,(H,21,22,23).
What are the key properties of N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide?
N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide has a molecular weight of 419.34 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1,3-benzothiazol-2-yl)-4-pentoxybenzamide is sourced from PubChem (CID 41235389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).