(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C30H23ClN2O5S — CID 98190246

IUPAC(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C30H23ClN2O5S/c1-3-12-37-21-8-4-17(5-9-21)26-25(27(34)18-6-11-23-19(14-18)13-16(2)38-23)28(35)29(36)33(26)30-32-22-10-7-20(31)15-24(22)39-30/h3-11,14-16,26,34H,1,12-13H2,2H3/b27-25+/t16-,26+/m0/s1
InChIKeyMPHZLDYCWXABLD-UJWLLDLUSA-N
MW559.04 g/mol
LogP6.46
Rot. Bonds6

About (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98190246) has the molecular formula C30H23ClN2O5S and a molecular weight of 559.04 g/mol. Its IUPAC name is (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98190246
Molecular FormulaC30H23ClN2O5S
Molecular Weight559.04 g/mol
Exact Mass558.10
IUPAC Name(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C30H23ClN2O5S/c1-3-12-37-21-8-4-17(5-9-21)26-25(27(34)18-6-11-23-19(14-18)13-16(2)38-23)28(35)29(36)33(26)30-32-22-10-7-20(31)15-24(22)39-30/h3-11,14-16,26,34H,1,12-13H2,2H3/b27-25+/t16-,26+/m0/s1
InChIKeyMPHZLDYCWXABLD-UJWLLDLUSA-N
XLogP6.46
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.04
LogP ≤ 56.46
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

(5S)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 94483847
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 51048079
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6238518
1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4594153
(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98363007
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98382883
(4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 6229741
(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98362785
(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98362943
(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98338497
(4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191914
(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191915

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 98190246) is (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MPHZLDYCWXABLD-UJWLLDLUSA-N. The full InChI is InChI=1S/C30H23ClN2O5S/c1-3-12-37-21-8-4-17(5-9-21)26-25(27(34)18-6-11-23-19(14-18)13-16(2)38-23)28(35)29(36)33(26)30-32-22-10-7-20(31)15-24(22)39-30/h3-11,14-16,26,34H,1,12-13H2,2H3/b27-25+/t16-,26+/m0/s1.
What are the key properties of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 559.04 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98190246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).