5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione

C22H21F2N3O3S — CID 55442648

About 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione

5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 55442648) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
• PubChem CID: 55442648
• Molecular Formula: C22H21F2N3O3S
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.13
• IUPAC Name: 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
• SMILES: CC1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(F)c(F)c3)C2=O)c2ccccc2S1
• InChI: InChI=1S/C22H21F2N3O3S/c1-13-9-10-26(17-5-3-4-6-18(17)31-13)19(28)12-27-20(29)22(2,25-21(27)30)14-7-8-15(23)16(24)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,30)
• InChIKey: YGNXQDXGUMETLZ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?

The IUPAC name of 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione (CID 55442648) is 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione is CC1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(F)c(F)c3)C2=O)c2ccccc2S1.

What is the InChIKey of 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?

The InChIKey is YGNXQDXGUMETLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-13-9-10-26(17-5-3-4-6-18(17)31-13)19(28)12-27-20(29)22(2,25-21(27)30)14-7-8-15(23)16(24)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,30).

What are the key properties of 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione?

5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 445.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55442648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).