methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate

C24H22N4O6S — CID 25032639

About methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate

methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate (PubChem CID 25032639) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
• PubChem CID: 25032639
• Molecular Formula: C24H22N4O6S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.13
• IUPAC Name: methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
• SMILES: COC(=O)CC1Sc2ccccc2N(CC(=O)Nc2ccc3c(c2)CC2(C3)NC(=O)NC2=O)C1=O
• InChI: InChI=1S/C24H22N4O6S/c1-34-20(30)9-18-21(31)28(16-4-2-3-5-17(16)35-18)12-19(29)25-15-7-6-13-10-24(11-14(13)8-15)22(32)26-23(33)27-24/h2-8,18H,9-12H2,1H3,(H,25,29)(H2,26,27,32,33)
• InChIKey: DIPXQANADVSCGB-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?

The IUPAC name of methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate (CID 25032639) is methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?

The canonical SMILES for methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate is COC(=O)CC1Sc2ccccc2N(CC(=O)Nc2ccc3c(c2)CC2(C3)NC(=O)NC2=O)C1=O.

What is the InChIKey of methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?

The InChIKey is DIPXQANADVSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-34-20(30)9-18-21(31)28(16-4-2-3-5-17(16)35-18)12-19(29)25-15-7-6-13-10-24(11-14(13)8-15)22(32)26-23(33)27-24/h2-8,18H,9-12H2,1H3,(H,25,29)(H2,26,27,32,33).

What are the key properties of methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate?

methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate has a molecular weight of 494.53 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)amino]-2-oxoethyl]-3-oxo-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 25032639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).