(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C22H16FN3O5S — CID 98327962

IUPAC(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)s1
InChIInChI=1S/C22H16FN3O5S/c1-11-24-25-22(32-11)26-18(13-4-2-3-5-14(13)23)17(20(28)21(26)29)19(27)12-6-7-15-16(10-12)31-9-8-30-15/h2-7,10,18,27H,8-9H2,1H3/b19-17+/t18-/m0/s1
InChIKeyPHBGWGDVSHHLSA-GHNGSUTGSA-N
MW453.45 g/mol
LogP3.38
Rot. Bonds3

About (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98327962) has the molecular formula C22H16FN3O5S and a molecular weight of 453.45 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID98327962
Molecular FormulaC22H16FN3O5S
Molecular Weight453.45 g/mol
Exact Mass453.08
IUPAC Name(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)s1
InChIInChI=1S/C22H16FN3O5S/c1-11-24-25-22(32-11)26-18(13-4-2-3-5-14(13)23)17(20(28)21(26)29)19(27)12-6-7-15-16(10-12)31-9-8-30-15/h2-7,10,18,27H,8-9H2,1H3/b19-17+/t18-/m0/s1
InChIKeyPHBGWGDVSHHLSA-GHNGSUTGSA-N
XLogP3.38
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.38
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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 40964071
(5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 41078102
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 41078797
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 41077277
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 41084781
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6078541
methyl 4-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3798398
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3786923
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98334660
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98339299
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 6229690
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5208106

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 98327962) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)s1.
What is the InChIKey of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is PHBGWGDVSHHLSA-GHNGSUTGSA-N. The full InChI is InChI=1S/C22H16FN3O5S/c1-11-24-25-22(32-11)26-18(13-4-2-3-5-14(13)23)17(20(28)21(26)29)19(27)12-6-7-15-16(10-12)31-9-8-30-15/h2-7,10,18,27H,8-9H2,1H3/b19-17+/t18-/m0/s1.
What are the key properties of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 453.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98327962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).