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

C26H24N2O5S — CID 40904552

IUPAC(5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1
InChIInChI=1S/C26H24N2O5S/c1-5-14-33-20-12-6-17(7-13-20)22-21(23(29)18-8-10-19(32-4)11-9-18)24(30)25(31)28(22)26-27-15(2)16(3)34-26/h5-13,22,29H,1,14H2,2-4H3/t22-/m0/s1
InChIKeyGGXBMUPDIYPJAT-QFIPXVFZSA-N
MW476.55 g/mol
LogP4.96
Rot. Bonds7

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

(5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40904552) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is (5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID40904552
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name(5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1
InChIInChI=1S/C26H24N2O5S/c1-5-14-33-20-12-6-17(7-13-20)22-21(23(29)18-8-10-19(32-4)11-9-18)24(30)25(31)28(22)26-27-15(2)16(3)34-26/h5-13,22,29H,1,14H2,2-4H3/t22-/m0/s1
InChIKeyGGXBMUPDIYPJAT-QFIPXVFZSA-N
XLogP4.96
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
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': '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
(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
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
prop-2-enyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98128661
methyl 2-[(3E)-2-(3,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812156
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 23878437
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

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (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) is (5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1.
What is the InChIKey of (5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GGXBMUPDIYPJAT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-5-14-33-20-12-6-17(7-13-20)22-21(23(29)18-8-10-19(32-4)11-9-18)24(30)25(31)28(22)26-27-15(2)16(3)34-26/h5-13,22,29H,1,14H2,2-4H3/t22-/m0/s1.
What are the key properties of (5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 476.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40904552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).