1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid

C21H17N5O3S — CID 46209166

About 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid

1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid (PubChem CID 46209166) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid
• PubChem CID: 46209166
• Molecular Formula: C21H17N5O3S
• Molecular Weight: 419.47 g/mol
• Exact Mass: 419.11
• IUPAC Name: 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
• InChI: InChI=1S/C21H17N5O3S/c27-20(28)13-11-26(12-13)18-19(23-10-9-22-18)29-15-7-5-14(6-8-15)24-21-25-16-3-1-2-4-17(16)30-21/h1-10,13H,11-12H2,(H,24,25)(H,27,28)
• InChIKey: OMJGZDVNBSTDBW-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.47
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid (CID 46209166) is 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1.

What is the InChIKey of 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid?

The InChIKey is OMJGZDVNBSTDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-20(28)13-11-26(12-13)18-19(23-10-9-22-18)29-15-7-5-14(6-8-15)24-21-25-16-3-1-2-4-17(16)30-21/h1-10,13H,11-12H2,(H,24,25)(H,27,28).

What are the key properties of 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid?

1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid has a molecular weight of 419.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46209166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).