2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one

C15H12N2OS2 — CID 81434935

IUPAC2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one
SMILESNCC#Cc1ccsc1Cn1sc2ccccc2c1=O
InChIInChI=1S/C15H12N2OS2/c16-8-3-4-11-7-9-19-14(11)10-17-15(18)12-5-1-2-6-13(12)20-17/h1-2,5-7,9H,8,10,16H2
InChIKeyDYXVGZMXMIEEKG-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.48
Rot. Bonds2

About 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one

2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one (PubChem CID 81434935) has the molecular formula C15H12N2OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one
PubChem CID81434935
Molecular FormulaC15H12N2OS2
Molecular Weight300.41 g/mol
Exact Mass300.04
IUPAC Name2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one
SMILESNCC#Cc1ccsc1Cn1sc2ccccc2c1=O
InChIInChI=1S/C15H12N2OS2/c16-8-3-4-11-7-9-19-14(11)10-17-15(18)12-5-1-2-6-13(12)20-17/h1-2,5-7,9H,8,10,16H2
InChIKeyDYXVGZMXMIEEKG-UHFFFAOYSA-N
XLogP2.48
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one (CID 81434935) is 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one is NCC#Cc1ccsc1Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one?
The InChIKey is DYXVGZMXMIEEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS2/c16-8-3-4-11-7-9-19-14(11)10-17-15(18)12-5-1-2-6-13(12)20-17/h1-2,5-7,9H,8,10,16H2.
What are the key properties of 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one?
2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one has a molecular weight of 300.41 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 81434935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).