1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium

C24H30N4OS+2 — CID 8803553

About 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium (PubChem CID 8803553) has the molecular formula C24H30N4OS+2 and a molecular weight of 422.60 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium
• PubChem CID: 8803553
• Molecular Formula: C24H30N4OS+2
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.21
• IUPAC Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium
• SMILES: C[NH+](CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)Cc1nc2ccccc2s1
• InChI: InChI=1S/C24H28N4OS/c1-26(18-23-25-21-11-5-6-12-22(21)30-23)19-24(29)28-16-14-27(15-17-28)13-7-10-20-8-3-2-4-9-20/h2-12H,13-19H2,1H3/p+2/b10-7+
• InChIKey: VECMTWJGOUPOPU-JXMROGBWSA-P
• XLogP: 0.75
• TPSA: 42.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.60
LogP ≤ 5	0.75
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-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium?

The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium (CID 8803553) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium.

What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium?

The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium is C[NH+](CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)Cc1nc2ccccc2s1.

What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium?

The InChIKey is VECMTWJGOUPOPU-JXMROGBWSA-P. The full InChI is InChI=1S/C24H28N4OS/c1-26(18-23-25-21-11-5-6-12-22(21)30-23)19-24(29)28-16-14-27(15-17-28)13-7-10-20-8-3-2-4-9-20/h2-12H,13-19H2,1H3/p+2/b10-7+.

What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium?

1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium has a molecular weight of 422.60 g/mol, XLogP of 0.75, 7 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-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium is sourced from PubChem (CID 8803553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).