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

C18H12BrN3O4S — CID 146023412

IUPAC(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2c2ccc(Br)o2)cc1
InChIInChI=1S/C18H12BrN3O4S/c1-9-2-4-10(5-3-9)15(23)13-14(11-6-7-12(19)26-11)22(17(25)16(13)24)18-21-20-8-27-18/h2-8,14,23H,1H3/b15-13+
InChIKeyNSFVGFWCBCNXQG-FYWRMAATSA-N
MW446.28 g/mol
LogP3.83
Rot. Bonds3

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

(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 146023412) has the molecular formula C18H12BrN3O4S and a molecular weight of 446.28 g/mol. Its IUPAC name is (4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID146023412
Molecular FormulaC18H12BrN3O4S
Molecular Weight446.28 g/mol
Exact Mass444.97
IUPAC Name(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2c2ccc(Br)o2)cc1
InChIInChI=1S/C18H12BrN3O4S/c1-9-2-4-10(5-3-9)15(23)13-14(11-6-7-12(19)26-11)22(17(25)16(13)24)18-21-20-8-27-18/h2-8,14,23H,1H3/b15-13+
InChIKeyNSFVGFWCBCNXQG-FYWRMAATSA-N
XLogP3.83
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428740
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
CID 146023364
(4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023414
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023437
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6995722
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428698
(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6614148
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428711
(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5349551
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3139771
4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3941407
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658080

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 146023412) is (4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2c2ccc(Br)o2)cc1.
What is the InChIKey of (4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is NSFVGFWCBCNXQG-FYWRMAATSA-N. The full InChI is InChI=1S/C18H12BrN3O4S/c1-9-2-4-10(5-3-9)15(23)13-14(11-6-7-12(19)26-11)22(17(25)16(13)24)18-21-20-8-27-18/h2-8,14,23H,1H3/b15-13+.
What are the key properties of (4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 446.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).