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

C21H23N4O2S+ — CID 8803413

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

1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium (PubChem CID 8803413) has the molecular formula C21H23N4O2S+ and a molecular weight of 395.51 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
• PubChem CID: 8803413
• Molecular Formula: C21H23N4O2S+
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.15
• IUPAC Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
• SMILES: C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+](C)Cc1nc2ccccc2s1
• InChI: InChI=1S/C21H22N4O2S/c1-14-11-19(26)22-15-7-3-5-9-17(15)25(14)21(27)13-24(2)12-20-23-16-8-4-6-10-18(16)28-20/h3-10,14H,11-13H2,1-2H3,(H,22,26)/p+1/t14-/m0/s1
• InChIKey: CRFXPKCHDVESPQ-AWEZNQCLSA-O
• XLogP: 2.07
• TPSA: 66.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium (CID 8803413) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium.

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

The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+](C)Cc1nc2ccccc2s1.

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

The InChIKey is CRFXPKCHDVESPQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H22N4O2S/c1-14-11-19(26)22-15-7-3-5-9-17(15)25(14)21(27)13-24(2)12-20-23-16-8-4-6-10-18(16)28-20/h3-10,14H,11-13H2,1-2H3,(H,22,26)/p+1/t14-/m0/s1.

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

1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium has a molecular weight of 395.51 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8803413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).