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

C26H19Cl2N3O4S — CID 108723945

IUPAC(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(Cl)c(C)cc3s2)C1c1ccccn1
InChIInChI=1S/C26H19Cl2N3O4S/c1-12-8-14(24(35-3)16(28)9-12)22(32)20-21(17-6-4-5-7-29-17)31(25(34)23(20)33)26-30-18-11-15(27)13(2)10-19(18)36-26/h4-11,21,32H,1-3H3/b22-20+
InChIKeyHYGXSVABXUPHMX-LSDHQDQOSA-N
MW540.43 g/mol
LogP6.25
Rot. Bonds4

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723945) has the molecular formula C26H19Cl2N3O4S and a molecular weight of 540.43 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108723945
Molecular FormulaC26H19Cl2N3O4S
Molecular Weight540.43 g/mol
Exact Mass539.05
IUPAC Name(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(Cl)c(C)cc3s2)C1c1ccccn1
InChIInChI=1S/C26H19Cl2N3O4S/c1-12-8-14(24(35-3)16(28)9-12)22(32)20-21(17-6-4-5-7-29-17)31(25(34)23(20)33)26-30-18-11-15(27)13(2)10-19(18)36-26/h4-11,21,32H,1-3H3/b22-20+
InChIKeyHYGXSVABXUPHMX-LSDHQDQOSA-N
XLogP6.25
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
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)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723881
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723423
(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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723940
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723870
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723218
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589928
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723889
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625273
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723204
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108725254
(4E)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590532

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723945) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(Cl)c(C)cc3s2)C1c1ccccn1.
What is the InChIKey of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is HYGXSVABXUPHMX-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H19Cl2N3O4S/c1-12-8-14(24(35-3)16(28)9-12)22(32)20-21(17-6-4-5-7-29-17)31(25(34)23(20)33)26-30-18-11-15(27)13(2)10-19(18)36-26/h4-11,21,32H,1-3H3/b22-20+.
What are the key properties of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 540.43 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).