(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C19H11BrFN3O3S — CID 6614148

IUPAC(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nncs2)C(c2cccc(Br)c2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C19H11BrFN3O3S/c20-12-3-1-2-11(8-12)15-14(16(25)10-4-6-13(21)7-5-10)17(26)18(27)24(15)19-23-22-9-28-19/h1-9,15,25H/b16-14-
InChIKeyGXRMFNWUJFSMFH-PEZBUJJGSA-N
MW460.28 g/mol
LogP4.07
Rot. Bonds3

About (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6614148) has the molecular formula C19H11BrFN3O3S and a molecular weight of 460.28 g/mol. Its IUPAC name is (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID6614148
Molecular FormulaC19H11BrFN3O3S
Molecular Weight460.28 g/mol
Exact Mass458.97
IUPAC Name(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nncs2)C(c2cccc(Br)c2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C19H11BrFN3O3S/c20-12-3-1-2-11(8-12)15-14(16(25)10-4-6-13(21)7-5-10)17(26)18(27)24(15)19-23-22-9-28-19/h1-9,15,25H/b16-14-
InChIKeyGXRMFNWUJFSMFH-PEZBUJJGSA-N
XLogP4.07
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 54.07
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

(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5349551
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428711
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3139771
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023437
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 39853058
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-imidazol-5-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023327
(4E,5R)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98318216
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6995722
(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
(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 (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 6614148) is (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nncs2)C(c2cccc(Br)c2)/C1=C(/O)c1ccc(F)cc1.
What is the InChIKey of (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GXRMFNWUJFSMFH-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H11BrFN3O3S/c20-12-3-1-2-11(8-12)15-14(16(25)10-4-6-13(21)7-5-10)17(26)18(27)24(15)19-23-22-9-28-19/h1-9,15,25H/b16-14-.
What are the key properties of (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 460.28 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6614148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).