(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C22H17N3O6S — CID 40846278

IUPAC(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C22H17N3O6S/c1-12-10-14(6-7-16(12)31-2)19(26)17-18(13-4-3-5-15(11-13)25(29)30)24(21(28)20(17)27)22-23-8-9-32-22/h3-11,18,26H,1-2H3/t18-/m1/s1
InChIKeyCKMXVZQGPBQXRY-GOSISDBHSA-N
MW451.46 g/mol
LogP3.99
Rot. Bonds5

About (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 40846278) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID40846278
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Name(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C22H17N3O6S/c1-12-10-14(6-7-16(12)31-2)19(26)17-18(13-4-3-5-15(11-13)25(29)30)24(21(28)20(17)27)22-23-8-9-32-22/h3-11,18,26H,1-2H3/t18-/m1/s1
InChIKeyCKMXVZQGPBQXRY-GOSISDBHSA-N
XLogP3.99
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.99
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1334872
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5088636
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3383631
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 4262555
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1372376
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40909683
(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 45125322
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 74636405
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41039674
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40528975
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370866
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5349308

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 40846278) is (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is CKMXVZQGPBQXRY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17N3O6S/c1-12-10-14(6-7-16(12)31-2)19(26)17-18(13-4-3-5-15(11-13)25(29)30)24(21(28)20(17)27)22-23-8-9-32-22/h3-11,18,26H,1-2H3/t18-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 451.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40846278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).