prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H23ClN2O6S — CID 98188648

IUPACprop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-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)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C
InChIInChI=1S/C28H23ClN2O6S/c1-4-10-36-27(35)25-15(3)30-28(38-25)31-22(16-6-5-7-19(29)13-16)21(24(33)26(31)34)23(32)17-8-9-20-18(12-17)11-14(2)37-20/h4-9,12-14,22,32H,1,10-11H2,2-3H3/b23-21+/t14-,22-/m1/s1
InChIKeyLJXBQFNXDZLCPG-PMLJWHLSSA-N
MW551.02 g/mol
LogP5.40
Rot. Bonds6

About prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98188648) has the molecular formula C28H23ClN2O6S and a molecular weight of 551.02 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID98188648
Molecular FormulaC28H23ClN2O6S
Molecular Weight551.02 g/mol
Exact Mass550.10
IUPAC Nameprop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-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)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C
InChIInChI=1S/C28H23ClN2O6S/c1-4-10-36-27(35)25-15(3)30-28(38-25)31-22(16-6-5-7-19(29)13-16)21(24(33)26(31)34)23(32)17-8-9-20-18(12-17)11-14(2)37-20/h4-9,12-14,22,32H,1,10-11H2,2-3H3/b23-21+/t14-,22-/m1/s1
InChIKeyLJXBQFNXDZLCPG-PMLJWHLSSA-N
XLogP5.40
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.02
LogP ≤ 55.40
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6135058
prop-2-enyl 2-[(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6231099
prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4510608
prop-2-enyl 2-[(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 94484358
prop-2-enyl 2-[(3Z)-2-(3-butoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 45128558
prop-2-enyl 2-[(2S,3E)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188507
prop-2-enyl 2-[3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-[3-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4978328
prop-2-enyl 2-[(2S,3E)-2-(3-chlorophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188651
methyl 2-[4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3640071
prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98188317
prop-2-enyl 2-[(2S,3E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 99674192
prop-2-enyl 2-[2-(3-ethoxy-4-phenylmethoxyphenyl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4978917

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98188648) is prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-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)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(Cl)c2)nc1C.
What is the InChIKey of prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LJXBQFNXDZLCPG-PMLJWHLSSA-N. The full InChI is InChI=1S/C28H23ClN2O6S/c1-4-10-36-27(35)25-15(3)30-28(38-25)31-22(16-6-5-7-19(29)13-16)21(24(33)26(31)34)23(32)17-8-9-20-18(12-17)11-14(2)37-20/h4-9,12-14,22,32H,1,10-11H2,2-3H3/b23-21+/t14-,22-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 551.02 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3E)-2-(3-chlorophenyl)-3-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98188648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).