3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate

C17H16N2O3S — CID 10806173

IUPAC3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCn1sc2ccccc2c1=O
InChIInChI=1S/C17H16N2O3S/c20-16-14-9-4-5-10-15(14)23-19(16)11-6-12-22-17(21)18-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,18,21)
InChIKeyJNERWZNRRZSWFI-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.70
Rot. Bonds5

About 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate

3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate (PubChem CID 10806173) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate.

Molecular Properties

Compound Name3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate
PubChem CID10806173
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCn1sc2ccccc2c1=O
InChIInChI=1S/C17H16N2O3S/c20-16-14-9-4-5-10-15(14)23-19(16)11-6-12-22-17(21)18-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,18,21)
InChIKeyJNERWZNRRZSWFI-UHFFFAOYSA-N
XLogP3.70
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
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 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate?
The IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate (CID 10806173) is 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate.
What is the SMILES notation for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate?
The canonical SMILES for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCCn1sc2ccccc2c1=O.
What is the InChIKey of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate?
The InChIKey is JNERWZNRRZSWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-16-14-9-4-5-10-15(14)23-19(16)11-6-12-22-17(21)18-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,18,21).
What are the key properties of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate?
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate has a molecular weight of 328.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-phenylcarbamate is sourced from PubChem (CID 10806173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).