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

C30H26N2O8S — CID 98188507

IUPACprop-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
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C
InChIInChI=1S/C30H26N2O8S/c1-5-12-39-29(37)26-16(3)31-30(41-26)32-23(17-6-8-18(9-7-17)28(36)38-4)22(25(34)27(32)35)24(33)19-10-11-21-20(14-19)13-15(2)40-21/h5-11,14-15,23,33H,1,12-13H2,2-4H3/b24-22+/t15-,23-/m0/s1
InChIKeyOKUSCSNYTYFBFS-JEFHYQBXSA-N
MW574.61 g/mol
LogP4.53
Rot. Bonds7

About 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

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 (PubChem CID 98188507) has the molecular formula C30H26N2O8S and a molecular weight of 574.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID98188507
Molecular FormulaC30H26N2O8S
Molecular Weight574.61 g/mol
Exact Mass574.14
IUPAC Nameprop-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
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C
InChIInChI=1S/C30H26N2O8S/c1-5-12-39-29(37)26-16(3)31-30(41-26)32-23(17-6-8-18(9-7-17)28(36)38-4)22(25(34)27(32)35)24(33)19-10-11-21-20(14-19)13-15(2)40-21/h5-11,14-15,23,33H,1,12-13H2,2-4H3/b24-22+/t15-,23-/m0/s1
InChIKeyOKUSCSNYTYFBFS-JEFHYQBXSA-N
XLogP4.53
TPSA132.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
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-[(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-[(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-[(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
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
methyl 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 94483010
ethyl 2-[(3E)-2-(4-bromophenyl)-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 6134388
ethyl 2-[(4E,5S)-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 98381280
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C.
What is the InChIKey of 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?
The InChIKey is OKUSCSNYTYFBFS-JEFHYQBXSA-N. The full InChI is InChI=1S/C30H26N2O8S/c1-5-12-39-29(37)26-16(3)31-30(41-26)32-23(17-6-8-18(9-7-17)28(36)38-4)22(25(34)27(32)35)24(33)19-10-11-21-20(14-19)13-15(2)40-21/h5-11,14-15,23,33H,1,12-13H2,2-4H3/b24-22+/t15-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 574.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98188507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).