(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C29H25FN2O5S — CID 6170287

IUPAC(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1
InChIInChI=1S/C29H25FN2O5S/c1-3-14-37-20-7-5-6-18(15-20)25-24(26(33)17-8-10-19(30)11-9-17)27(34)28(35)32(25)29-31-22-13-12-21(36-4-2)16-23(22)38-29/h5-13,15-16,25,33H,3-4,14H2,1-2H3/b26-24+
InChIKeyIHARXRWTCDCKTC-SHHOIMCASA-N
MW532.59 g/mol
LogP6.25
Rot. Bonds8

About (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6170287) has the molecular formula C29H25FN2O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6170287
Molecular FormulaC29H25FN2O5S
Molecular Weight532.59 g/mol
Exact Mass532.15
IUPAC Name(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1
InChIInChI=1S/C29H25FN2O5S/c1-3-14-37-20-7-5-6-18(15-20)25-24(26(33)17-8-10-19(30)11-9-17)27(34)28(35)32(25)29-31-22-13-12-21(36-4-2)16-23(22)38-29/h5-13,15-16,25,33H,3-4,14H2,1-2H3/b26-24+
InChIKeyIHARXRWTCDCKTC-SHHOIMCASA-N
XLogP6.25
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.25
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6120659
(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-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6119809
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6118105
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6171031
5-(3-butoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627359
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117941
(4E)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6118196
(4E)-5-(3-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6120821
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6286130
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6275962
(4E)-5-(3-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6122246

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 6170287) is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1.
What is the InChIKey of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IHARXRWTCDCKTC-SHHOIMCASA-N. The full InChI is InChI=1S/C29H25FN2O5S/c1-3-14-37-20-7-5-6-18(15-20)25-24(26(33)17-8-10-19(30)11-9-17)27(34)28(35)32(25)29-31-22-13-12-21(36-4-2)16-23(22)38-29/h5-13,15-16,25,33H,3-4,14H2,1-2H3/b26-24+.
What are the key properties of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 532.59 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).