(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate

C24H20N4O5S — CID 51644957

About (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 51644957) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
• PubChem CID: 51644957
• Molecular Formula: C24H20N4O5S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.12
• IUPAC Name: (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
• SMILES: Cc1ccc(N2C(=O)N(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)C(=O)[C@@H]2C)cc1
• InChI: InChI=1S/C24H20N4O5S/c1-14-7-9-17(10-8-14)27-15(2)22(31)26(24(27)32)12-21(30)33-13-16-11-20(29)28-18-5-3-4-6-19(18)34-23(28)25-16/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1
• InChIKey: BWUSQDZHOAQFKM-HNNXBMFYSA-N
• XLogP: 3.12
• TPSA: 101.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate?

The IUPAC name of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate (CID 51644957) is (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate.

What is the SMILES notation for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate?

The canonical SMILES for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate is Cc1ccc(N2C(=O)N(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)C(=O)[C@@H]2C)cc1.

What is the InChIKey of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate?

The InChIKey is BWUSQDZHOAQFKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-14-7-9-17(10-8-14)27-15(2)22(31)26(24(27)32)12-21(30)33-13-16-11-20(29)28-18-5-3-4-6-19(18)34-23(28)25-16/h3-11,15H,12-13H2,1-2H3/t15-/m0/s1.

What are the key properties of (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate?

(4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 476.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxopyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 51644957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).