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

C32H28N2O5S — CID 98191900

IUPAC(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C32H28N2O5S/c1-5-11-38-23-8-6-7-20(16-23)28-26(29(35)21-9-10-24-22(15-21)14-19(4)39-24)30(36)31(37)34(28)32-33-27-18(3)12-17(2)13-25(27)40-32/h5-10,12-13,15-16,19,28,35H,1,11,14H2,2-4H3/b29-26+/t19-,28+/m1/s1
InChIKeyPTRACXRQXCDCRQ-DDLGZMGRSA-N
MW552.65 g/mol
LogP6.43
Rot. Bonds6

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

(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98191900) has the molecular formula C32H28N2O5S and a molecular weight of 552.65 g/mol. Its IUPAC name is (4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98191900
Molecular FormulaC32H28N2O5S
Molecular Weight552.65 g/mol
Exact Mass552.17
IUPAC Name(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C32H28N2O5S/c1-5-11-38-23-8-6-7-20(16-23)28-26(29(35)21-9-10-24-22(15-21)14-19(4)39-24)30(36)31(37)34(28)32-33-27-18(3)12-17(2)13-25(27)40-32/h5-10,12-13,15-16,19,28,35H,1,11,14H2,2-4H3/b29-26+/t19-,28+/m1/s1
InChIKeyPTRACXRQXCDCRQ-DDLGZMGRSA-N
XLogP6.43
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.43
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

(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
5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 3670287
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98376443
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
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
(4Z)-5-(4-butoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 51048219
(4E,5S)-5-(4-butoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98338548
(5R)-5-(4-butoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 94483761
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98381292
(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98326243
(4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 45128630

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 98191900) is (4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1.
What is the InChIKey of (4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PTRACXRQXCDCRQ-DDLGZMGRSA-N. The full InChI is InChI=1S/C32H28N2O5S/c1-5-11-38-23-8-6-7-20(16-23)28-26(29(35)21-9-10-24-22(15-21)14-19(4)39-24)30(36)31(37)34(28)32-33-27-18(3)12-17(2)13-25(27)40-32/h5-10,12-13,15-16,19,28,35H,1,11,14H2,2-4H3/b29-26+/t19-,28+/m1/s1.
What are the key properties of (4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 552.65 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98191900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).