1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C24H12Cl3FN2O3S — CID 4711274

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(Cl)cc3s2)C(c2ccc(Cl)c(Cl)c2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C24H12Cl3FN2O3S/c25-13-4-8-17-18(10-13)34-24(29-17)30-20(12-3-7-15(26)16(27)9-12)19(22(32)23(30)33)21(31)11-1-5-14(28)6-2-11/h1-10,20,31H
InChIKeyOSZHQSCABOUUHQ-UHFFFAOYSA-N
MW533.80 g/mol
LogP7.02
Rot. Bonds3

About 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 4711274) has the molecular formula C24H12Cl3FN2O3S and a molecular weight of 533.80 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID4711274
Molecular FormulaC24H12Cl3FN2O3S
Molecular Weight533.80 g/mol
Exact Mass531.96
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(Cl)cc3s2)C(c2ccc(Cl)c(Cl)c2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C24H12Cl3FN2O3S/c25-13-4-8-17-18(10-13)34-24(29-17)30-20(12-3-7-15(26)16(27)9-12)19(22(32)23(30)33)21(31)11-1-5-14(28)6-2-11/h1-10,20,31H
InChIKeyOSZHQSCABOUUHQ-UHFFFAOYSA-N
XLogP7.02
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.80
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6119280
1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3478842
(4E,5R)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98378974
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98314467
(5S)-5-(4-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 40898047
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6118744
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98375448
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40839027
(5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 40859259
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40994201
(4Z)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 17038295
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6118745

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 4711274) is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)C(c2ccc(Cl)c(Cl)c2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is OSZHQSCABOUUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl3FN2O3S/c25-13-4-8-17-18(10-13)34-24(29-17)30-20(12-3-7-15(26)16(27)9-12)19(22(32)23(30)33)21(31)11-1-5-14(28)6-2-11/h1-10,20,31H.
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 533.80 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4711274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).