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

C16H12N2OS — CID 81434591

IUPAC2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one
SMILESNCC#Cc1cccc(-n2sc3ccccc3c2=O)c1
InChIInChI=1S/C16H12N2OS/c17-10-4-6-12-5-3-7-13(11-12)18-16(19)14-8-1-2-9-15(14)20-18/h1-3,5,7-9,11H,10,17H2
InChIKeyCQBCUUWRURQHCL-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.36
Rot. Bonds1

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

2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one (PubChem CID 81434591) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one
PubChem CID81434591
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one
SMILESNCC#Cc1cccc(-n2sc3ccccc3c2=O)c1
InChIInChI=1S/C16H12N2OS/c17-10-4-6-12-5-3-7-13(11-12)18-16(19)14-8-1-2-9-15(14)20-18/h1-3,5,7-9,11H,10,17H2
InChIKeyCQBCUUWRURQHCL-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-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one (CID 81434591) is 2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one is NCC#Cc1cccc(-n2sc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one?
The InChIKey is CQBCUUWRURQHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c17-10-4-6-12-5-3-7-13(11-12)18-16(19)14-8-1-2-9-15(14)20-18/h1-3,5,7-9,11H,10,17H2.
What are the key properties of 2-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one?
2-[3-(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-[3-(3-aminoprop-1-ynyl)phenyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 81434591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).