methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H24N2O7S — CID 5184516

IUPACmethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C)o2)c1
InChIInChI=1S/C25H24N2O7S/c1-5-11-33-16-8-6-7-15(12-16)20(28)18-19(17-10-9-13(2)34-17)27(23(30)21(18)29)25-26-14(3)22(35-25)24(31)32-4/h6-10,12,19,28H,5,11H2,1-4H3
InChIKeyXHWVNDZLQURDTO-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.55
Rot. Bonds7

About methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5184516) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5184516
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Namemethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C)o2)c1
InChIInChI=1S/C25H24N2O7S/c1-5-11-33-16-8-6-7-15(12-16)20(28)18-19(17-10-9-13(2)34-17)27(23(30)21(18)29)25-26-14(3)22(35-25)24(31)32-4/h6-10,12,19,28H,5,11H2,1-4H3
InChIKeyXHWVNDZLQURDTO-UHFFFAOYSA-N
XLogP4.55
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6291810
methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5181551
methyl 2-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6294508
methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6293500
methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5175616
methyl 2-[3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5172780
methyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6120021
methyl 2-[(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6289401
ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3257669
methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6295435
methyl 2-[(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98377847
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 5230733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5184516) is methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C)o2)c1.
What is the InChIKey of methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is XHWVNDZLQURDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-5-11-33-16-8-6-7-15(12-16)20(28)18-19(17-10-9-13(2)34-17)27(23(30)21(18)29)25-26-14(3)22(35-25)24(31)32-4/h6-10,12,19,28H,5,11H2,1-4H3.
What are the key properties of methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5184516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).