(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

C27H22ClN3O5S — CID 108723423

IUPAC(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
SMILESCOc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4cc(C)cc(Cl)c4OC)C3c3ccccn3)nc2cc1C
InChIInChI=1S/C27H22ClN3O5S/c1-13-9-15(25(36-4)16(28)10-13)23(32)21-22(17-7-5-6-8-29-17)31(26(34)24(21)33)27-30-18-11-14(2)19(35-3)12-20(18)37-27/h5-12,22,32H,1-4H3/b23-21+
InChIKeyMSUVYNMARPMBQF-XTQSDGFTSA-N
MW536.01 g/mol
LogP5.61
Rot. Bonds5

About (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

(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 (PubChem CID 108723423) has the molecular formula C27H22ClN3O5S and a molecular weight of 536.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID108723423
Molecular FormulaC27H22ClN3O5S
Molecular Weight536.01 g/mol
Exact Mass535.10
IUPAC Name(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
SMILESCOc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4cc(C)cc(Cl)c4OC)C3c3ccccn3)nc2cc1C
InChIInChI=1S/C27H22ClN3O5S/c1-13-9-15(25(36-4)16(28)10-13)23(32)21-22(17-7-5-6-8-29-17)31(26(34)24(21)33)27-30-18-11-14(2)19(35-3)12-20(18)37-27/h5-12,22,32H,1-4H3/b23-21+
InChIKeyMSUVYNMARPMBQF-XTQSDGFTSA-N
XLogP5.61
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(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
(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)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590532
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723382
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589928
(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)-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)-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-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)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723379
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714930
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714872

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4cc(C)cc(Cl)c4OC)C3c3ccccn3)nc2cc1C.
What is the InChIKey of (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?
The InChIKey is MSUVYNMARPMBQF-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H22ClN3O5S/c1-13-9-15(25(36-4)16(28)10-13)23(32)21-22(17-7-5-6-8-29-17)31(26(34)24(21)33)27-30-18-11-14(2)19(35-3)12-20(18)37-27/h5-12,22,32H,1-4H3/b23-21+.
What are the key properties of (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?
(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 has a molecular weight of 536.01 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 108723423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).