(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C22H18BrN3O3S — CID 18829148

IUPAC(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2cccc(Br)c2)s1
InChIInChI=1S/C22H18BrN3O3S/c1-3-16-24-25-22(30-16)26-18(14-5-4-6-15(23)11-14)17(20(28)21(26)29)19(27)13-9-7-12(2)8-10-13/h4-11,18,27H,3H2,1-2H3/b19-17+
InChIKeySPOHHGSLSJGASJ-HTXNQAPBSA-N
MW484.38 g/mol
LogP4.80
Rot. Bonds4

About (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18829148) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID18829148
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC Name(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2cccc(Br)c2)s1
InChIInChI=1S/C22H18BrN3O3S/c1-3-16-24-25-22(30-16)26-18(14-5-4-6-15(23)11-14)17(20(28)21(26)29)19(27)13-9-7-12(2)8-10-13/h4-11,18,27H,3H2,1-2H3/b19-17+
InChIKeySPOHHGSLSJGASJ-HTXNQAPBSA-N
XLogP4.80
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.80
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

(5S)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 988198
5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2891641
(4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98352805
(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 18829109
(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6614148
(4E)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 18829103
4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3941407
(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98324078
(4Z)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 18815231
(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
(4Z)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6614136
(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428745

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 18829148) is (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)C2c2cccc(Br)c2)s1.
What is the InChIKey of (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is SPOHHGSLSJGASJ-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c1-3-16-24-25-22(30-16)26-18(14-5-4-6-15(23)11-14)17(20(28)21(26)29)19(27)13-9-7-12(2)8-10-13/h4-11,18,27H,3H2,1-2H3/b19-17+.
What are the key properties of (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 484.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-bromophenyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18829148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).