1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium

C21H24N3OS2+ — CID 8802976

About 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium (PubChem CID 8802976) has the molecular formula C21H24N3OS2+ and a molecular weight of 398.58 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
• PubChem CID: 8802976
• Molecular Formula: C21H24N3OS2+
• Molecular Weight: 398.58 g/mol
• Exact Mass: 398.14
• IUPAC Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
• SMILES: C[C@H]1CCN(C(=O)C[NH+](C)Cc2nc3ccccc3s2)c2ccccc2S1
• InChI: InChI=1S/C21H23N3OS2/c1-15-11-12-24(17-8-4-6-10-19(17)26-15)21(25)14-23(2)13-20-22-16-7-3-5-9-18(16)27-20/h3-10,15H,11-14H2,1-2H3/p+1/t15-/m0/s1
• InChIKey: GHYBPNZPEWNNDT-HNNXBMFYSA-O
• XLogP: 3.23
• TPSA: 37.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?

The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium (CID 8802976) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium.

What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?

The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium is C[C@H]1CCN(C(=O)C[NH+](C)Cc2nc3ccccc3s2)c2ccccc2S1.

What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?

The InChIKey is GHYBPNZPEWNNDT-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H23N3OS2/c1-15-11-12-24(17-8-4-6-10-19(17)26-15)21(25)14-23(2)13-20-22-16-7-3-5-9-18(16)27-20/h3-10,15H,11-14H2,1-2H3/p+1/t15-/m0/s1.

What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?

1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium has a molecular weight of 398.58 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8802976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).