5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H25FN2O4S — CID 5209273

IUPAC5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C29H25FN2O4S/c1-3-14-36-21-7-5-6-19(15-21)26(33)24-25(18-10-8-17(4-2)9-11-18)32(28(35)27(24)34)29-31-22-13-12-20(30)16-23(22)37-29/h5-13,15-16,25,33H,3-4,14H2,1-2H3
InChIKeyPSLHAJDUARRXRR-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.41
Rot. Bonds7

About 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5209273) has the molecular formula C29H25FN2O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID5209273
Molecular FormulaC29H25FN2O4S
Molecular Weight516.59 g/mol
Exact Mass516.15
IUPAC Name5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C29H25FN2O4S/c1-3-14-36-21-7-5-6-19(15-21)26(33)24-25(18-10-8-17(4-2)9-11-18)32(28(35)27(24)34)29-31-22-13-12-20(30)16-23(22)37-29/h5-13,15-16,25,33H,3-4,14H2,1-2H3
InChIKeyPSLHAJDUARRXRR-UHFFFAOYSA-N
XLogP6.41
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.41
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)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6307886
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6302260
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6313390
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6314380
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6313284
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6302267
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6276039
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 5209606
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121924
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6307834
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117941
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 5209265

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 5209273) is 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(CC)cc2)c1.
What is the InChIKey of 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is PSLHAJDUARRXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4S/c1-3-14-36-21-7-5-6-19(15-21)26(33)24-25(18-10-8-17(4-2)9-11-18)32(28(35)27(24)34)29-31-22-13-12-20(30)16-23(22)37-29/h5-13,15-16,25,33H,3-4,14H2,1-2H3.
What are the key properties of 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 516.59 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5209273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).