pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate

C14H16BrNO3S — CID 3356252

IUPACpentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCCCCOC(=O)Cn1c(=O)sc2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO3S/c1-2-3-4-7-19-13(17)9-16-11-6-5-10(15)8-12(11)20-14(16)18/h5-6,8H,2-4,7,9H2,1H3
InChIKeyZERBJWPDIZSXMK-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.56
Rot. Bonds6

About pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate

pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 3356252) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID3356252
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Namepentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCCCCCOC(=O)Cn1c(=O)sc2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO3S/c1-2-3-4-7-19-13(17)9-16-11-6-5-10(15)8-12(11)20-14(16)18/h5-6,8H,2-4,7,9H2,1H3
InChIKeyZERBJWPDIZSXMK-UHFFFAOYSA-N
XLogP3.56
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4191622
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
butyl 4-(5-bromo-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139559699
ethyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
CID 14221219
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161
ethyl 2-[6-bromo-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4078636
ethyl 2-[6-bromo-2-[2-(3,4-dimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41342877
2-(6-methyl-2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 59473847
butyl 2-(4-amino-7-bromopyrimido[4,5-b]indol-9-yl)acetate
CID 175857527
2-(4-methylphenoxy)ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4280363
ethyl 2-[(2Z)-6-bromo-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937893
ethyl 2-[6-bromo-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087163

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate (CID 3356252) is pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate is CCCCCOC(=O)Cn1c(=O)sc2cc(Br)ccc21.
What is the InChIKey of pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is ZERBJWPDIZSXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-2-3-4-7-19-13(17)9-16-11-6-5-10(15)8-12(11)20-14(16)18/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate?
pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 358.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(6-bromo-2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 3356252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).