butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

C14H17NO3S — CID 3572295

IUPACbutyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCCCCOC(=O)CCn1c(=O)sc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-2-3-10-18-13(16)8-9-15-11-6-4-5-7-12(11)19-14(15)17/h4-7H,2-3,8-10H2,1H3
InChIKeyHGSRGDZXVQIWMZ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.80
Rot. Bonds6

About butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (PubChem CID 3572295) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
PubChem CID3572295
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namebutyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCCCCOC(=O)CCn1c(=O)sc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-2-3-10-18-13(16)8-9-15-11-6-4-5-7-12(11)19-14(15)17/h4-7H,2-3,8-10H2,1H3
InChIKeyHGSRGDZXVQIWMZ-UHFFFAOYSA-N
XLogP2.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (CID 3572295) is butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is CCCCOC(=O)CCn1c(=O)sc2ccccc21.
What is the InChIKey of butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is HGSRGDZXVQIWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-3-10-18-13(16)8-9-15-11-6-4-5-7-12(11)19-14(15)17/h4-7H,2-3,8-10H2,1H3.
What are the key properties of butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 279.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 3572295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).