[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C22H22N3OS2+ — CID 8865544

About [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8865544) has the molecular formula C22H22N3OS2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
• PubChem CID: 8865544
• Molecular Formula: C22H22N3OS2+
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.12
• IUPAC Name: [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
• SMILES: CN(Cc1nc2ccccc2s1)C(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1
• InChI: InChI=1S/C22H21N3OS2/c1-25(15-20-24-17-10-5-6-11-18(17)28-20)21(26)14-23-22(19-12-7-13-27-19)16-8-3-2-4-9-16/h2-13,22-23H,14-15H2,1H3/p+1/t22-/m0/s1
• InChIKey: JQCCXLDLQVNDDC-QFIPXVFZSA-O
• XLogP: 3.67
• TPSA: 49.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?

The IUPAC name of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 8865544) is [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

What is the SMILES notation for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?

The canonical SMILES for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is CN(Cc1nc2ccccc2s1)C(=O)C[NH2+][C@@H](c1ccccc1)c1cccs1.

What is the InChIKey of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?

The InChIKey is JQCCXLDLQVNDDC-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H21N3OS2/c1-25(15-20-24-17-10-5-6-11-18(17)28-20)21(26)14-23-22(19-12-7-13-27-19)16-8-3-2-4-9-16/h2-13,22-23H,14-15H2,1H3/p+1/t22-/m0/s1.

What are the key properties of [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?

[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 408.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8865544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).