1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium

C24H24N3OS+ — CID 8802236

About 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium (PubChem CID 8802236) has the molecular formula C24H24N3OS+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
• PubChem CID: 8802236
• Molecular Formula: C24H24N3OS+
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.16
• IUPAC Name: 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
• SMILES: Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)Cc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C24H23N3OS/c1-17-12-14-19(15-13-17)25-24(28)23(18-8-4-3-5-9-18)27(2)16-22-26-20-10-6-7-11-21(20)29-22/h3-15,23H,16H2,1-2H3,(H,25,28)/p+1/t23-/m1/s1
• InChIKey: FLVGRLMJZOAAQD-HSZRJFAPSA-O
• XLogP: 4.00
• TPSA: 46.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium?

The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium (CID 8802236) is 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium.

What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium?

The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium is Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+](C)Cc2nc3ccccc3s2)cc1.

What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium?

The InChIKey is FLVGRLMJZOAAQD-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H23N3OS/c1-17-12-14-19(15-13-17)25-24(28)23(18-8-4-3-5-9-18)27(2)16-22-26-20-10-6-7-11-21(20)29-22/h3-15,23H,16H2,1-2H3,(H,25,28)/p+1/t23-/m1/s1.

What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium?

1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium has a molecular weight of 402.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium is sourced from PubChem (CID 8802236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).