(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C22H18N2O4S — CID 6105042

IUPAC(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(O)cc2)sc1C
InChIInChI=1S/C22H18N2O4S/c1-12-13(2)29-22(23-12)24-18(14-8-10-16(25)11-9-14)17(20(27)21(24)28)19(26)15-6-4-3-5-7-15/h3-11,18,25-26H,1-2H3/b19-17+
InChIKeyOBXQCCZEOBFNBV-HTXNQAPBSA-N
MW406.46 g/mol
LogP4.09
Rot. Bonds3

About (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6105042) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6105042
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(O)cc2)sc1C
InChIInChI=1S/C22H18N2O4S/c1-12-13(2)29-22(23-12)24-18(14-8-10-16(25)11-9-14)17(20(27)21(24)28)19(26)15-6-4-3-5-7-15/h3-11,18,25-26H,1-2H3/b19-17+
InChIKeyOBXQCCZEOBFNBV-HTXNQAPBSA-N
XLogP4.09
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
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

1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3358814
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3266249
(4E,5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190294
(5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40879677
ethyl 2-[(2S)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 984570
5-(4-chlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3805444
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3523322
5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3424954
5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-2-pyridinyl)pyrrolidine-2,3-dione
CID 75095001
methyl 2-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1325080
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40995469
(4E,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5442055

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 6105042) is (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(O)cc2)sc1C.
What is the InChIKey of (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is OBXQCCZEOBFNBV-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-12-13(2)29-22(23-12)24-18(14-8-10-16(25)11-9-14)17(20(27)21(24)28)19(26)15-6-4-3-5-7-15/h3-11,18,25-26H,1-2H3/b19-17+.
What are the key properties of (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 406.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6105042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).