3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

C18H26ClN5O3S — CID 137068951

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (PubChem CID 137068951) has the molecular formula C18H26ClN5O3S and a molecular weight of 427.96 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
• PubChem CID: 137068951
• Molecular Formula: C18H26ClN5O3S
• Molecular Weight: 427.96 g/mol
• Exact Mass: 427.14
• IUPAC Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
• SMILES: Cl.O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCC(N2CCNCC2)C1
• InChI: InChI=1S/C18H25N5O3S.ClH/c24-17(23-10-6-14(13-23)22-11-8-19-9-12-22)5-7-20-18-15-3-1-2-4-16(15)27(25,26)21-18;/h1-4,14,19H,5-13H2,(H,20,21);1H
• InChIKey: YBXRHRVVXZNAPC-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.96
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?

The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (CID 137068951) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.

What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?

The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is Cl.O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCC(N2CCNCC2)C1.

What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?

The InChIKey is YBXRHRVVXZNAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S.ClH/c24-17(23-10-6-14(13-23)22-11-8-19-9-12-22)5-7-20-18-15-3-1-2-4-16(15)27(25,26)21-18;/h1-4,14,19H,5-13H2,(H,20,21);1H.

What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride has a molecular weight of 427.96 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 137068951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).