(5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C19H14FN3O4S2 — CID 42536475

IUPAC(5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1C(O)=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccs1
InChIInChI=1S/C19H14FN3O4S2/c1-9-21-22-19(29-9)23-15(13-4-3-7-28-13)14(17(25)18(23)26)16(24)11-8-10(20)5-6-12(11)27-2/h3-8,15,24H,1-2H3/t15-/m0/s1
InChIKeyPWUWHPYCJHYJJW-HNNXBMFYSA-N
MW431.47 g/mol
LogP3.68
Rot. Bonds4

About (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 42536475) has the molecular formula C19H14FN3O4S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID42536475
Molecular FormulaC19H14FN3O4S2
Molecular Weight431.47 g/mol
Exact Mass431.04
IUPAC Name(5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1C(O)=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccs1
InChIInChI=1S/C19H14FN3O4S2/c1-9-21-22-19(29-9)23-15(13-4-3-7-28-13)14(17(25)18(23)26)16(24)11-8-10(20)5-6-12(11)27-2/h3-8,15,24H,1-2H3/t15-/m0/s1
InChIKeyPWUWHPYCJHYJJW-HNNXBMFYSA-N
XLogP3.68
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 110277003
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623293
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622196
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3521728
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6620725
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1323990
(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622019
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587320
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623413
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622044
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623414

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 42536475) is (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(F)cc1C(O)=C1C(=O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccs1.
What is the InChIKey of (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is PWUWHPYCJHYJJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14FN3O4S2/c1-9-21-22-19(29-9)23-15(13-4-3-7-28-13)14(17(25)18(23)26)16(24)11-8-10(20)5-6-12(11)27-2/h3-8,15,24H,1-2H3/t15-/m0/s1.
What are the key properties of (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 431.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 42536475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).