2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one

C16H12N2OS — CID 81434406

IUPAC2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one
SMILESNCC#Cc1ccccc1-n1sc2ccccc2c1=O
InChIInChI=1S/C16H12N2OS/c17-11-5-7-12-6-1-3-9-14(12)18-16(19)13-8-2-4-10-15(13)20-18/h1-4,6,8-10H,11,17H2
InChIKeyYCIVJBSVQIXQQE-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.36
Rot. Bonds1

About 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one

2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one (PubChem CID 81434406) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one
PubChem CID81434406
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one
SMILESNCC#Cc1ccccc1-n1sc2ccccc2c1=O
InChIInChI=1S/C16H12N2OS/c17-11-5-7-12-6-1-3-9-14(12)18-16(19)13-8-2-4-10-15(13)20-18/h1-4,6,8-10H,11,17H2
InChIKeyYCIVJBSVQIXQQE-UHFFFAOYSA-N
XLogP2.36
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one (CID 81434406) is 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one is NCC#Cc1ccccc1-n1sc2ccccc2c1=O.
What is the InChIKey of 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one?
The InChIKey is YCIVJBSVQIXQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c17-11-5-7-12-6-1-3-9-14(12)18-16(19)13-8-2-4-10-15(13)20-18/h1-4,6,8-10H,11,17H2.
What are the key properties of 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one?
2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one has a molecular weight of 280.35 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 81434406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).