prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H20Cl2N4O5S — CID 5269455

IUPACprop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3c(C)nc4ccccn34)C2c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C27H20Cl2N4O5S/c1-4-11-38-26(37)24-14(3)31-27(39-24)33-21(15-8-9-16(28)17(29)12-15)19(23(35)25(33)36)22(34)20-13(2)30-18-7-5-6-10-32(18)20/h4-10,12,21,34H,1,11H2,2-3H3
InChIKeyFEZMHIQBEMBNOB-UHFFFAOYSA-N
MW583.45 g/mol
LogP5.68
Rot. Bonds6

About prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5269455) has the molecular formula C27H20Cl2N4O5S and a molecular weight of 583.45 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5269455
Molecular FormulaC27H20Cl2N4O5S
Molecular Weight583.45 g/mol
Exact Mass582.05
IUPAC Nameprop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3c(C)nc4ccccn34)C2c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C27H20Cl2N4O5S/c1-4-11-38-26(37)24-14(3)31-27(39-24)33-21(15-8-9-16(28)17(29)12-15)19(23(35)25(33)36)22(34)20-13(2)30-18-7-5-6-10-32(18)20/h4-10,12,21,34H,1,11H2,2-3H3
InChIKeyFEZMHIQBEMBNOB-UHFFFAOYSA-N
XLogP5.68
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.45
LogP ≤ 55.68
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5269479
prop-2-enyl 2-[2-(4-ethylphenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5269466
methyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5269355
prop-2-enyl 2-[(3E)-2-(3-ethoxyphenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6318882
prop-2-enyl 2-[(3E)-2-(4-butoxyphenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6318866
prop-2-enyl 2-[4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5269470
prop-2-enyl 2-[(3E)-2-(3,4-dichlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123729
ethyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6318799
ethyl 2-[2-(4-bromophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5269406
prop-2-enyl 2-[(3E)-2-(3,4-dichlorophenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812439
(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6318946
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6319613

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5269455) is prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3c(C)nc4ccccn34)C2c2ccc(Cl)c(Cl)c2)nc1C.
What is the InChIKey of prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FEZMHIQBEMBNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O5S/c1-4-11-38-26(37)24-14(3)31-27(39-24)33-21(15-8-9-16(28)17(29)12-15)19(23(35)25(33)36)22(34)20-13(2)30-18-7-5-6-10-32(18)20/h4-10,12,21,34H,1,11H2,2-3H3.
What are the key properties of prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 583.45 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5269455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).