(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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C35H36N2O6S — CID 98379034

IUPAC(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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCCC(C)C
InChIInChI=1S/C35H36N2O6S/c1-18(2)11-12-42-26-10-7-22(17-27(26)41-6)31-29(32(38)23-8-9-25-24(16-23)15-21(5)43-25)33(39)34(40)37(31)35-36-30-20(4)13-19(3)14-28(30)44-35/h7-10,13-14,16-18,21,31,38H,11-12,15H2,1-6H3/b32-29+/t21-,31-/m1/s1
InChIKeyGKKKHLFDZCVXIK-KODPQLEOSA-N
MW612.75 g/mol
LogP7.30
Rot. Bonds8

About (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 98379034) has the molecular formula C35H36N2O6S and a molecular weight of 612.75 g/mol. Its IUPAC name is (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID98379034
Molecular FormulaC35H36N2O6S
Molecular Weight612.75 g/mol
Exact Mass612.23
IUPAC Name(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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCCC(C)C
InChIInChI=1S/C35H36N2O6S/c1-18(2)11-12-42-26-10-7-22(17-27(26)41-6)31-29(32(38)23-8-9-25-24(16-23)15-21(5)43-25)33(39)34(40)37(31)35-36-30-20(4)13-19(3)14-28(30)44-35/h7-10,13-14,16-18,21,31,38H,11-12,15H2,1-6H3/b32-29+/t21-,31-/m1/s1
InChIKeyGKKKHLFDZCVXIK-KODPQLEOSA-N
XLogP7.30
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 57.30
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 6239215
(4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98325220
(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
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4872721
(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
(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 6296699
(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-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,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98362819
(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98379325

Frequently Asked Questions

What is the IUPAC name of (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 98379034) is (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCCC(C)C.
What is the InChIKey of (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is GKKKHLFDZCVXIK-KODPQLEOSA-N. The full InChI is InChI=1S/C35H36N2O6S/c1-18(2)11-12-42-26-10-7-22(17-27(26)41-6)31-29(32(38)23-8-9-25-24(16-23)15-21(5)43-25)33(39)34(40)37(31)35-36-30-20(4)13-19(3)14-28(30)44-35/h7-10,13-14,16-18,21,31,38H,11-12,15H2,1-6H3/b32-29+/t21-,31-/m1/s1.
What are the key properties of (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?
(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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 612.75 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98379034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).