(5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione

C103H73F4N19O13S2 — CID 161398979

About (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione

(5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 161398979) has the molecular formula C103H73F4N19O13S2 and a molecular weight of 1924.96 g/mol. Its IUPAC name is (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 161398979
• Molecular Formula: C103H73F4N19O13S2
• Molecular Weight: 1924.96 g/mol
• Exact Mass: 1923.50
• IUPAC Name: (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione
• SMILES: Cn1cnc2c(-c3ccc([C@@]4(CN5Cc6ccc(F)cc6C5=O)NC(=O)NC4=O)cc3)ncnc21.O=C1NC(=O)[C@@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4ncsc4c3)cc2)N1.O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3cc(-c4ccccc4)no3)cc2)N1.O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc(-c4ccccn4)s3)cc2)N1
• InChI: InChI=1S/C27H19FN4O4.C27H19FN4O3S.C25H17FN4O3S.C24H18FN7O3/c28-20-11-8-18-14-32(24(33)21(18)12-20)15-27(25(34)29-26(35)30-27)19-9-6-17(7-10-19)23-13-22(31-36-23)16-4-2-1-3-5-16;28-19-9-6-17-14-32(24(33)20(17)13-19)15-27(25(34)30-26(35)31-27)18-7-4-16(5-8-18)22-10-11-23(36-22)21-3-1-2-12-29-21;26-18-7-3-16-11-30(22(31)19(16)10-18)12-25(23(32)28-24(33)29-25)17-5-1-14(2-6-17)15-4-8-20-21(9-15)34-13-27-20;1-31-12-28-19-18(26-11-27-20(19)31)13-2-5-15(6-3-13)24(22(34)29-23(35)30-24)10-32-9-14-4-7-16(25)8-17(14)21(32)33/h1-13H,14-15H2,(H2,29,30,34,35);1-13H,14-15H2,(H2,30,31,34,35);1-10,13H,11-12H2,(H2,28,29,32,33);2-8,11-12H,9-10H2,1H3,(H2,29,30,34,35)/t2*27-;25-;24-/m0011/s1
• InChIKey: VTZFFBFPENLGRI-OPYPCPMASA-N
• XLogP: 13.80
• TPSA: 409.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.96
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione (CID 161398979) is (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione is Cn1cnc2c(-c3ccc([C@@]4(CN5Cc6ccc(F)cc6C5=O)NC(=O)NC4=O)cc3)ncnc21.O=C1NC(=O)[C@@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4ncsc4c3)cc2)N1.O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3cc(-c4ccccc4)no3)cc2)N1.O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc(-c4ccccn4)s3)cc2)N1.

What is the InChIKey of (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione?

The InChIKey is VTZFFBFPENLGRI-OPYPCPMASA-N. The full InChI is InChI=1S/C27H19FN4O4.C27H19FN4O3S.C25H17FN4O3S.C24H18FN7O3/c28-20-11-8-18-14-32(24(33)21(18)12-20)15-27(25(34)29-26(35)30-27)19-9-6-17(7-10-19)23-13-22(31-36-23)16-4-2-1-3-5-16;28-19-9-6-17-14-32(24(33)20(17)13-19)15-27(25(34)30-26(35)31-27)18-7-4-16(5-8-18)22-10-11-23(36-22)21-3-1-2-12-29-21;26-18-7-3-16-11-30(22(31)19(16)10-18)12-25(23(32)28-24(33)29-25)17-5-1-14(2-6-17)15-4-8-20-21(9-15)34-13-27-20;1-31-12-28-19-18(26-11-27-20(19)31)13-2-5-15(6-3-13)24(22(34)29-23(35)30-24)10-32-9-14-4-7-16(25)8-17(14)21(32)33/h1-13H,14-15H2,(H2,29,30,34,35);1-13H,14-15H2,(H2,30,31,34,35);1-10,13H,11-12H2,(H2,28,29,32,33);2-8,11-12H,9-10H2,1H3,(H2,29,30,34,35)/t2*27-;25-;24-/m0011/s1.

What are the key properties of (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione?

(5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 1924.96 g/mol, XLogP of 13.80, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[4-(1,3-benzothiazol-6-yl)phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(3-phenyl-1,2-oxazol-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 161398979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).