3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide

C17H11N3O2S — CID 156596241

IUPAC3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide
SMILESCC(=O)c1ccc2sc(-c3cncc(C#CC(N)=O)c3)nc2c1
InChIInChI=1S/C17H11N3O2S/c1-10(21)12-3-4-15-14(7-12)20-17(23-15)13-6-11(8-19-9-13)2-5-16(18)22/h3-4,6-9H,1H3,(H2,18,22)
InChIKeyBJSWXNQIEZESLP-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.40
Rot. Bonds2

About 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide

3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide (PubChem CID 156596241) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide.

Molecular Properties

Compound Name3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide
PubChem CID156596241
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide
SMILESCC(=O)c1ccc2sc(-c3cncc(C#CC(N)=O)c3)nc2c1
InChIInChI=1S/C17H11N3O2S/c1-10(21)12-3-4-15-14(7-12)20-17(23-15)13-6-11(8-19-9-13)2-5-16(18)22/h3-4,6-9H,1H3,(H2,18,22)
InChIKeyBJSWXNQIEZESLP-UHFFFAOYSA-N
XLogP2.40
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.40
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 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide?
The IUPAC name of 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide (CID 156596241) is 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide.
What is the SMILES notation for 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide?
The canonical SMILES for 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide is CC(=O)c1ccc2sc(-c3cncc(C#CC(N)=O)c3)nc2c1.
What is the InChIKey of 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide?
The InChIKey is BJSWXNQIEZESLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c1-10(21)12-3-4-15-14(7-12)20-17(23-15)13-6-11(8-19-9-13)2-5-16(18)22/h3-4,6-9H,1H3,(H2,18,22).
What are the key properties of 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide?
3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide has a molecular weight of 321.36 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-acetyl-1,3-benzothiazol-2-yl)-3-pyridinyl]prop-2-ynamide is sourced from PubChem (CID 156596241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).