(5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C25H22N2O4S — CID 40879677

IUPAC(5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1
InChIInChI=1S/C25H22N2O4S/c1-4-14-31-19-12-10-17(11-13-19)21-20(22(28)18-8-6-5-7-9-18)23(29)24(30)27(21)25-26-15(2)16(3)32-25/h4-13,21,28H,1,14H2,2-3H3/t21-/m1/s1
InChIKeyNETXJSACVRRLNH-OAQYLSRUSA-N
MW446.53 g/mol
LogP4.95
Rot. Bonds6

About (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40879677) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID40879677
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name(5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1
InChIInChI=1S/C25H22N2O4S/c1-4-14-31-19-12-10-17(11-13-19)21-20(22(28)18-8-6-5-7-9-18)23(29)24(30)27(21)25-26-15(2)16(3)32-25/h4-13,21,28H,1,14H2,2-3H3/t21-/m1/s1
InChIKeyNETXJSACVRRLNH-OAQYLSRUSA-N
XLogP4.95
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98190294
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3266249
(5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40904552
(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6105042
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3146579
methyl 2-[2-(4-hydroxyphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4217217
ethyl 2-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812391
prop-2-enyl 2-[(3E)-2-(4-bromophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812464
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4035743
(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98387548
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4698360
(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6190907

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 40879677) is (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1.
What is the InChIKey of (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NETXJSACVRRLNH-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-4-14-31-19-12-10-17(11-13-19)21-20(22(28)18-8-6-5-7-9-18)23(29)24(30)27(21)25-26-15(2)16(3)32-25/h4-13,21,28H,1,14H2,2-3H3/t21-/m1/s1.
What are the key properties of (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 446.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40879677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).