3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

C25H23ClN4O3S — CID 55455932

About 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione

3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (PubChem CID 55455932) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
• PubChem CID: 55455932
• Molecular Formula: C25H23ClN4O3S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.12
• IUPAC Name: 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
• SMILES: O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1
• InChI: InChI=1S/C25H23ClN4O3S/c26-17-5-6-20-19(13-17)27-22(34-20)16-8-11-29(12-9-16)21(31)14-30-23(32)25(28-24(30)33)10-7-15-3-1-2-4-18(15)25/h1-6,13,16H,7-12,14H2,(H,28,33)
• InChIKey: MFFZSJOJKRKLFQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?

The IUPAC name of 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione (CID 55455932) is 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1.

What is the InChIKey of 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?

The InChIKey is MFFZSJOJKRKLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c26-17-5-6-20-19(13-17)27-22(34-20)16-8-11-29(12-9-16)21(31)14-30-23(32)25(28-24(30)33)10-7-15-3-1-2-4-18(15)25/h1-6,13,16H,7-12,14H2,(H,28,33).

What are the key properties of 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione?

3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 495.00 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 55455932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).