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

C27H22Cl2N2O5S — CID 6123729

IUPACprop-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
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C27H22Cl2N2O5S/c1-5-10-36-26(35)24-15(4)30-27(37-24)31-21(16-8-9-18(28)19(29)12-16)20(23(33)25(31)34)22(32)17-11-13(2)6-7-14(17)3/h5-9,11-12,21,32H,1,10H2,2-4H3/b22-20+
InChIKeyWENIRYCVGDFVGG-LSDHQDQOSA-N
MW557.46 g/mol
LogP6.34
Rot. Bonds6

About 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

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 (PubChem CID 6123729) has the molecular formula C27H22Cl2N2O5S and a molecular weight of 557.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID6123729
Molecular FormulaC27H22Cl2N2O5S
Molecular Weight557.46 g/mol
Exact Mass556.06
IUPAC Nameprop-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
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C27H22Cl2N2O5S/c1-5-10-36-26(35)24-15(4)30-27(37-24)31-21(16-8-9-18(28)19(29)12-16)20(23(33)25(31)34)22(32)17-11-13(2)6-7-14(17)3/h5-9,11-12,21,32H,1,10H2,2-4H3/b22-20+
InChIKeyWENIRYCVGDFVGG-LSDHQDQOSA-N
XLogP6.34
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 56.34
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123761
prop-2-enyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123804
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
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
ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123621
ethyl 2-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123628
methyl 2-[(3E)-2-(3-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123569
ethyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123620
ethyl 2-[(3E)-2-(4-butoxyphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123633
prop-2-enyl 2-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6061240
methyl 2-[(3E)-2-(3,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812156
prop-2-enyl 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188690

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2ccc(Cl)c(Cl)c2)nc1C.
What is the InChIKey of 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?
The InChIKey is WENIRYCVGDFVGG-LSDHQDQOSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5S/c1-5-10-36-26(35)24-15(4)30-27(37-24)31-21(16-8-9-18(28)19(29)12-16)20(23(33)25(31)34)22(32)17-11-13(2)6-7-14(17)3/h5-9,11-12,21,32H,1,10H2,2-4H3/b22-20+.
What are the key properties of 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?
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 has a molecular weight of 557.46 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6123729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).