methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H24N2O6S — CID 5171624

IUPACmethyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N2O6S/c1-5-34-18-12-10-17(11-13-18)21(29)19-20(16-8-6-14(2)7-9-16)28(24(31)22(19)30)26-27-15(3)23(35-26)25(32)33-4/h6-13,20,29H,5H2,1-4H3
InChIKeyDVISRBSGNBCDQP-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.57
Rot. Bonds6

About methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5171624) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5171624
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Namemethyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N2O6S/c1-5-34-18-12-10-17(11-13-18)21(29)19-20(16-8-6-14(2)7-9-16)28(24(31)22(19)30)26-27-15(3)23(35-26)25(32)33-4/h6-13,20,29H,5H2,1-4H3
InChIKeyDVISRBSGNBCDQP-UHFFFAOYSA-N
XLogP4.57
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.57
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

methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4313971
methyl 2-[4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3831508
methyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3668203
methyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4552445
methyl 2-[(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6147804
methyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812203
methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4698105
methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6118116
methyl 2-[(2R,3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98376228
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-[(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
methyl 2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 126958536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5171624) is methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DVISRBSGNBCDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-5-34-18-12-10-17(11-13-18)21(29)19-20(16-8-6-14(2)7-9-16)28(24(31)22(19)30)26-27-15(3)23(35-26)25(32)33-4/h6-13,20,29H,5H2,1-4H3.
What are the key properties of methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5171624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).