3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

C17H25ClN4O3S — CID 137094590

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 137094590) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
• PubChem CID: 137094590
• Molecular Formula: C17H25ClN4O3S
• Molecular Weight: 400.93 g/mol
• Exact Mass: 400.13
• IUPAC Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
• SMILES: CNCC1CCCN1C(=O)CC(C)/N=C1\NS(=O)(=O)c2ccccc21.Cl
• InChI: InChI=1S/C17H24N4O3S.ClH/c1-12(10-16(22)21-9-5-6-13(21)11-18-2)19-17-14-7-3-4-8-15(14)25(23,24)20-17;/h3-4,7-8,12-13,18H,5-6,9-11H2,1-2H3,(H,19,20);1H
• InChIKey: JROUNPVZUHUBNL-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.93
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?

The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 137094590) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

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

The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is CNCC1CCCN1C(=O)CC(C)/N=C1\NS(=O)(=O)c2ccccc21.Cl.

What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?

The InChIKey is JROUNPVZUHUBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S.ClH/c1-12(10-16(22)21-9-5-6-13(21)11-18-2)19-17-14-7-3-4-8-15(14)25(23,24)20-17;/h3-4,7-8,12-13,18H,5-6,9-11H2,1-2H3,(H,19,20);1H.

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 137094590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).