4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one

C13H11N3OS — CID 114040008

IUPAC4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one
SMILESCn1ccc(-c2nc3ccc(N)cc3s2)cc1=O
InChIInChI=1S/C13H11N3OS/c1-16-5-4-8(6-12(16)17)13-15-10-3-2-9(14)7-11(10)18-13/h2-7H,14H2,1H3
InChIKeyAKHQNPWHBRZPSK-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.24
Rot. Bonds1

About 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one

4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one (PubChem CID 114040008) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one
PubChem CID114040008
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one
SMILESCn1ccc(-c2nc3ccc(N)cc3s2)cc1=O
InChIInChI=1S/C13H11N3OS/c1-16-5-4-8(6-12(16)17)13-15-10-3-2-9(14)7-11(10)18-13/h2-7H,14H2,1H3
InChIKeyAKHQNPWHBRZPSK-UHFFFAOYSA-N
XLogP2.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one?
The IUPAC name of 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one (CID 114040008) is 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one.
What is the SMILES notation for 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one?
The canonical SMILES for 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one is Cn1ccc(-c2nc3ccc(N)cc3s2)cc1=O.
What is the InChIKey of 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one?
The InChIKey is AKHQNPWHBRZPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-16-5-4-8(6-12(16)17)13-15-10-3-2-9(14)7-11(10)18-13/h2-7H,14H2,1H3.
What are the key properties of 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one?
4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one has a molecular weight of 257.32 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one is sourced from PubChem (CID 114040008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).