1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C26H26N2O6S — CID 3833863

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC
InChIInChI=1S/C26H26N2O6S/c1-13-7-9-16(10-8-13)22(29)20-21(17-11-18(32-4)24(34-6)19(12-17)33-5)28(25(31)23(20)30)26-27-14(2)15(3)35-26/h7-12,21,29H,1-6H3
InChIKeyGILJZLULQVBKND-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.72
Rot. Bonds6

About 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3833863) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3833863
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC
InChIInChI=1S/C26H26N2O6S/c1-13-7-9-16(10-8-13)22(29)20-21(17-11-18(32-4)24(34-6)19(12-17)33-5)28(25(31)23(20)30)26-27-14(2)15(3)35-26/h7-12,21,29H,1-6H3
InChIKeyGILJZLULQVBKND-UHFFFAOYSA-N
XLogP4.72
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.72
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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 4172191
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3523322
5-(4-chlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3805444
5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3424954
methyl 2-[(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98318354
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3550577
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3374408
(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98358424
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926132
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98377140
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 1189658
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98378602

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 3833863) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GILJZLULQVBKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-13-7-9-16(10-8-13)22(29)20-21(17-11-18(32-4)24(34-6)19(12-17)33-5)28(25(31)23(20)30)26-27-14(2)15(3)35-26/h7-12,21,29H,1-6H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 494.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3833863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).