1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one

C14H13N3O2S — CID 102584309

IUPAC1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCc1c(O)c(=O)ccn1Cc1ccc2nc(N)sc2c1
InChIInChI=1S/C14H13N3O2S/c1-8-13(19)11(18)4-5-17(8)7-9-2-3-10-12(6-9)20-14(15)16-10/h2-6,19H,7H2,1H3,(H2,15,16)
InChIKeyJVVSVLUDQZOIOA-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.10
Rot. Bonds2

About 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one

1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one (PubChem CID 102584309) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one.

Molecular Properties

Compound Name1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one
PubChem CID102584309
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCc1c(O)c(=O)ccn1Cc1ccc2nc(N)sc2c1
InChIInChI=1S/C14H13N3O2S/c1-8-13(19)11(18)4-5-17(8)7-9-2-3-10-12(6-9)20-14(15)16-10/h2-6,19H,7H2,1H3,(H2,15,16)
InChIKeyJVVSVLUDQZOIOA-UHFFFAOYSA-N
XLogP2.10
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one?
The IUPAC name of 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one (CID 102584309) is 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one.
What is the SMILES notation for 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one?
The canonical SMILES for 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one is Cc1c(O)c(=O)ccn1Cc1ccc2nc(N)sc2c1.
What is the InChIKey of 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one?
The InChIKey is JVVSVLUDQZOIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8-13(19)11(18)4-5-17(8)7-9-2-3-10-12(6-9)20-14(15)16-10/h2-6,19H,7H2,1H3,(H2,15,16).
What are the key properties of 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one?
1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one has a molecular weight of 287.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-hydroxy-2-methylpyridin-4-one is sourced from PubChem (CID 102584309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).