(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C20H14BrN3O3S — CID 988198

IUPAC(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2cccc(Br)c2)s1
InChIInChI=1S/C20H14BrN3O3S/c1-11-22-23-20(28-11)24-16(13-8-5-9-14(21)10-13)15(18(26)19(24)27)17(25)12-6-3-2-4-7-12/h2-10,16,25H,1H3/t16-/m0/s1
InChIKeyZADYZOSWSIWNKE-INIZCTEOSA-N
MW456.32 g/mol
LogP4.24
Rot. Bonds3

About (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 988198) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID988198
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC Name(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2cccc(Br)c2)s1
InChIInChI=1S/C20H14BrN3O3S/c1-11-22-23-20(28-11)24-16(13-8-5-9-14(21)10-13)15(18(26)19(24)27)17(25)12-6-3-2-4-7-12/h2-10,16,25H,1H3/t16-/m0/s1
InChIKeyZADYZOSWSIWNKE-INIZCTEOSA-N
XLogP4.24
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4139678
4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 4736563
(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 18829148
(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 98339354
acetic acid;tetrakis((4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione)
CID 163330422
(4Z)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 53495143
(4E)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6111876
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98387351
5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3708285
4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3941407
(4Z)-5-(3-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 18814638
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 5429072

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 988198) is (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)C(=C(O)c3ccccc3)[C@@H]2c2cccc(Br)c2)s1.
What is the InChIKey of (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ZADYZOSWSIWNKE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c1-11-22-23-20(28-11)24-16(13-8-5-9-14(21)10-13)15(18(26)19(24)27)17(25)12-6-3-2-4-7-12/h2-10,16,25H,1H3/t16-/m0/s1.
What are the key properties of (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 456.32 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 988198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).