(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione

C28H21FN4O3S — CID 91476249

IUPAC(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione
SMILESCc1nc(-c2cccc(-c3ccc([C@@]4(Cn5cc6ccc(F)cc6c5O)NC(=O)NC4=O)cc3)c2)cs1
InChIInChI=1S/C28H21FN4O3S/c1-16-30-24(14-37-16)19-4-2-3-18(11-19)17-5-8-21(9-6-17)28(26(35)31-27(36)32-28)15-33-13-20-7-10-22(29)12-23(20)25(33)34/h2-14,34H,15H2,1H3,(H2,31,32,35,36)/t28-/m1/s1
InChIKeyHXHUSNPVWLLPJY-MUUNZHRXSA-N
MW512.57 g/mol
LogP5.32
Rot. Bonds5

About (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione

(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione (PubChem CID 91476249) has the molecular formula C28H21FN4O3S and a molecular weight of 512.57 g/mol. Its IUPAC name is (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione
PubChem CID91476249
Molecular FormulaC28H21FN4O3S
Molecular Weight512.57 g/mol
Exact Mass512.13
IUPAC Name(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione
SMILESCc1nc(-c2cccc(-c3ccc([C@@]4(Cn5cc6ccc(F)cc6c5O)NC(=O)NC4=O)cc3)c2)cs1
InChIInChI=1S/C28H21FN4O3S/c1-16-30-24(14-37-16)19-4-2-3-18(11-19)17-5-8-21(9-6-17)28(26(35)31-27(36)32-28)15-33-13-20-7-10-22(29)12-23(20)25(33)34/h2-14,34H,15H2,1H3,(H2,31,32,35,36)/t28-/m1/s1
InChIKeyHXHUSNPVWLLPJY-MUUNZHRXSA-N
XLogP5.32
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione (CID 91476249) is (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione is Cc1nc(-c2cccc(-c3ccc([C@@]4(Cn5cc6ccc(F)cc6c5O)NC(=O)NC4=O)cc3)c2)cs1.
What is the InChIKey of (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione?
The InChIKey is HXHUSNPVWLLPJY-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H21FN4O3S/c1-16-30-24(14-37-16)19-4-2-3-18(11-19)17-5-8-21(9-6-17)28(26(35)31-27(36)32-28)15-33-13-20-7-10-22(29)12-23(20)25(33)34/h2-14,34H,15H2,1H3,(H2,31,32,35,36)/t28-/m1/s1.
What are the key properties of (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione?
(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione has a molecular weight of 512.57 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91476249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).