[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

C22H19N3O4S — CID 46827338

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 46827338) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
• PubChem CID: 46827338
• Molecular Formula: C22H19N3O4S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.11
• IUPAC Name: [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
• SMILES: CC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1csc(-c2ccccc2)n1
• InChI: InChI=1S/C22H19N3O4S/c1-14-11-19(26)23-16-9-5-6-10-18(16)25(14)20(27)12-29-22(28)17-13-30-21(24-17)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,23,26)
• InChIKey: YNSBDZNXYRBILK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?

The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (CID 46827338) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?

The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is CC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1csc(-c2ccccc2)n1.

What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?

The InChIKey is YNSBDZNXYRBILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-14-11-19(26)23-16-9-5-6-10-18(16)25(14)20(27)12-29-22(28)17-13-30-21(24-17)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,23,26).

What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46827338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).