(5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C26H18N2O5S — CID 1157668

IUPAC(5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H18N2O5S/c1-14-6-8-15(9-7-14)23(29)21-22(16-10-11-18-19(12-16)33-13-32-18)28(25(31)24(21)30)26-27-17-4-2-3-5-20(17)34-26/h2-12,22,29H,13H2,1H3/t22-/m1/s1
InChIKeyVXTZGVRGFIYOJX-JOCHJYFZSA-N
MW470.51 g/mol
LogP4.96
Rot. Bonds3

About (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1157668) has the molecular formula C26H18N2O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID1157668
Molecular FormulaC26H18N2O5S
Molecular Weight470.51 g/mol
Exact Mass470.09
IUPAC Name(5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H18N2O5S/c1-14-6-8-15(9-7-14)23(29)21-22(16-10-11-18-19(12-16)33-13-32-18)28(25(31)24(21)30)26-27-17-4-2-3-5-20(17)34-26/h2-12,22,29H,13H2,1H3/t22-/m1/s1
InChIKeyVXTZGVRGFIYOJX-JOCHJYFZSA-N
XLogP4.96
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40995469
(5R)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 27880433
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590510
4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 3894437
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98318975
(5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 41079223
(4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375308
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316
(4E,5S)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98166714
(2S)-3-acetyl-2-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 1114275
(4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590463
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98325214

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 1157668) is (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is VXTZGVRGFIYOJX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H18N2O5S/c1-14-6-8-15(9-7-14)23(29)21-22(16-10-11-18-19(12-16)33-13-32-18)28(25(31)24(21)30)26-27-17-4-2-3-5-20(17)34-26/h2-12,22,29H,13H2,1H3/t22-/m1/s1.
What are the key properties of (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 470.51 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1157668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).