2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one

C13H11N3OS — CID 70550314

IUPAC2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CNc1ccccn1
InChIInChI=1S/C13H11N3OS/c17-13-10-5-1-2-6-11(10)18-16(13)9-15-12-7-3-4-8-14-12/h1-8H,9H2,(H,14,15)
InChIKeyAPUUIHJXHFLHKQ-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.53
Rot. Bonds3

About 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one

2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one (PubChem CID 70550314) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one
PubChem CID70550314
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CNc1ccccn1
InChIInChI=1S/C13H11N3OS/c17-13-10-5-1-2-6-11(10)18-16(13)9-15-12-7-3-4-8-14-12/h1-8H,9H2,(H,14,15)
InChIKeyAPUUIHJXHFLHKQ-UHFFFAOYSA-N
XLogP2.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one (CID 70550314) is 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1CNc1ccccn1.
What is the InChIKey of 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one?
The InChIKey is APUUIHJXHFLHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c17-13-10-5-1-2-6-11(10)18-16(13)9-15-12-7-3-4-8-14-12/h1-8H,9H2,(H,14,15).
What are the key properties of 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one?
2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one has a molecular weight of 257.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridin-2-ylamino)methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 70550314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).