3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide

C17H16N2O2S — CID 11381401

IUPAC3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide
SMILESO=C(NCCCc1ccccc1)n1sc2ccccc2c1=O
InChIInChI=1S/C17H16N2O2S/c20-16-14-10-4-5-11-15(14)22-19(16)17(21)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,18,21)
InChIKeyPHWKBMNPZVVBFW-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.25
Rot. Bonds4

About 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide

3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide (PubChem CID 11381401) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide
PubChem CID11381401
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide
SMILESO=C(NCCCc1ccccc1)n1sc2ccccc2c1=O
InChIInChI=1S/C17H16N2O2S/c20-16-14-10-4-5-11-15(14)22-19(16)17(21)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,18,21)
InChIKeyPHWKBMNPZVVBFW-UHFFFAOYSA-N
XLogP3.25
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide?
The IUPAC name of 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide (CID 11381401) is 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide.
What is the SMILES notation for 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide?
The canonical SMILES for 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide is O=C(NCCCc1ccccc1)n1sc2ccccc2c1=O.
What is the InChIKey of 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide?
The InChIKey is PHWKBMNPZVVBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-16-14-10-4-5-11-15(14)22-19(16)17(21)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,18,21).
What are the key properties of 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide?
3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(3-phenylpropyl)-1,2-benzothiazole-2-carboxamide is sourced from PubChem (CID 11381401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).