N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C22H16N6O2S — CID 112802580

About N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 112802580) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
• PubChem CID: 112802580
• Molecular Formula: C22H16N6O2S
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.11
• IUPAC Name: N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
• SMILES: O=C(CCn1nnc2ccccc2c1=O)Nc1ccc(-c2nc3ccccc3s2)cn1
• InChI: InChI=1S/C22H16N6O2S/c29-20(11-12-28-22(30)15-5-1-2-6-16(15)26-27-28)25-19-10-9-14(13-23-19)21-24-17-7-3-4-8-18(17)31-21/h1-10,13H,11-12H2,(H,23,25,29)
• InChIKey: COVOLMWUXVZKJC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?

The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 112802580) is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?

The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is O=C(CCn1nnc2ccccc2c1=O)Nc1ccc(-c2nc3ccccc3s2)cn1.

What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?

The InChIKey is COVOLMWUXVZKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2S/c29-20(11-12-28-22(30)15-5-1-2-6-16(15)26-27-28)25-19-10-9-14(13-23-19)21-24-17-7-3-4-8-18(17)31-21/h1-10,13H,11-12H2,(H,23,25,29).

What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 428.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 112802580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).