(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C25H22N2O5S — CID 27301079

IUPAC(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22N2O5S/c1-13-5-7-16(8-6-13)20-19(21(29)17-9-11-18(32-4)12-10-17)22(30)24(31)27(20)25-26-14(2)23(33-25)15(3)28/h5-12,20,29H,1-4H3/t20-/m0/s1
InChIKeyDWAYTFMAOAGPJM-FQEVSTJZSA-N
MW462.53 g/mol
LogP4.60
Rot. Bonds5

About (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 27301079) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID27301079
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22N2O5S/c1-13-5-7-16(8-6-13)20-19(21(29)17-9-11-18(32-4)12-10-17)22(30)24(31)27(20)25-26-14(2)23(33-25)15(3)28/h5-12,20,29H,1-4H3/t20-/m0/s1
InChIKeyDWAYTFMAOAGPJM-FQEVSTJZSA-N
XLogP4.60
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.60
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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3571820
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4736604
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4232216
(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6115744
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
(5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41040157
methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5171624
methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812130
ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 984681
methyl 2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 126958536
methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3735799
(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 34063639

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 27301079) is (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is DWAYTFMAOAGPJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-13-5-7-16(8-6-13)20-19(21(29)17-9-11-18(32-4)12-10-17)22(30)24(31)27(20)25-26-14(2)23(33-25)15(3)28/h5-12,20,29H,1-4H3/t20-/m0/s1.
What are the key properties of (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 462.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27301079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).