(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C24H21N3O6S — CID 98387548

IUPAC(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H21N3O6S/c1-4-33-18-11-7-16(8-12-18)21(28)19-20(15-5-9-17(10-6-15)27(31)32)26(23(30)22(19)29)24-25-13(2)14(3)34-24/h5-12,20,28H,4H2,1-3H3/b21-19+/t20-/m0/s1
InChIKeyTXNSAHONBXXIOV-NHFXJNLRSA-N
MW479.51 g/mol
LogP4.69
Rot. Bonds6

About (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98387548) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98387548
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H21N3O6S/c1-4-33-18-11-7-16(8-12-18)21(28)19-20(15-5-9-17(10-6-15)27(31)32)26(23(30)22(19)29)24-25-13(2)14(3)34-24/h5-12,20,28H,4H2,1-3H3/b21-19+/t20-/m0/s1
InChIKeyTXNSAHONBXXIOV-NHFXJNLRSA-N
XLogP4.69
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.69
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

1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4035743
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40588219
ethyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4653067
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 94482094
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98318753
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108595010
(4E,5R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98375161
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3374408
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 94482023
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3722737
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98387486
methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98378429

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98387548) is (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is TXNSAHONBXXIOV-NHFXJNLRSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-4-33-18-11-7-16(8-12-18)21(28)19-20(15-5-9-17(10-6-15)27(31)32)26(23(30)22(19)29)24-25-13(2)14(3)34-24/h5-12,20,28H,4H2,1-3H3/b21-19+/t20-/m0/s1.
What are the key properties of (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 479.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98387548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).