(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H14ClFN2O3S2 — CID 108723033

IUPAC(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccs3)nc2cc1Cl
InChIInChI=1S/C23H14ClFN2O3S2/c1-11-9-17-15(10-14(11)24)26-23(32-17)27-19(16-3-2-8-31-16)18(21(29)22(27)30)20(28)12-4-6-13(25)7-5-12/h2-10,19,28H,1H3/b20-18+
InChIKeyARAUGZBMSOCKTH-CZIZESTLSA-N
MW484.96 g/mol
LogP6.09
Rot. Bonds3

About (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108723033) has the molecular formula C23H14ClFN2O3S2 and a molecular weight of 484.96 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108723033
Molecular FormulaC23H14ClFN2O3S2
Molecular Weight484.96 g/mol
Exact Mass484.01
IUPAC Name(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccs3)nc2cc1Cl
InChIInChI=1S/C23H14ClFN2O3S2/c1-11-9-17-15(10-14(11)24)26-23(32-17)27-19(16-3-2-8-31-16)18(21(29)22(27)30)20(28)12-4-6-13(25)7-5-12/h2-10,19,28H,1H3/b20-18+
InChIKeyARAUGZBMSOCKTH-CZIZESTLSA-N
XLogP6.09
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 56.09
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-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723048
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723042
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2936325
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723028
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723030
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723006
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6105041
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722859
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722666
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723902
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722582
methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3412686

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108723033) is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccs3)nc2cc1Cl.
What is the InChIKey of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is ARAUGZBMSOCKTH-CZIZESTLSA-N. The full InChI is InChI=1S/C23H14ClFN2O3S2/c1-11-9-17-15(10-14(11)24)26-23(32-17)27-19(16-3-2-8-31-16)18(21(29)22(27)30)20(28)12-4-6-13(25)7-5-12/h2-10,19,28H,1H3/b20-18+.
What are the key properties of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 484.96 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).