(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C20H23N3O7S — CID 126352230

IUPAC(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H23N3O7S/c1-3-30-15-9-13(8-14(18(15)25)23(28)29)10-16-19(26)22(20(27)31-16)11-17(24)21-6-4-12(2)5-7-21/h8-10,12,25H,3-7,11H2,1-2H3/b16-10-
InChIKeyJZJJJQRIFKXGCN-YBEGLDIGSA-N
MW449.49 g/mol
LogP2.99
Rot. Bonds6

About (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126352230) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126352230
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H23N3O7S/c1-3-30-15-9-13(8-14(18(15)25)23(28)29)10-16-19(26)22(20(27)31-16)11-17(24)21-6-4-12(2)5-7-21/h8-10,12,25H,3-7,11H2,1-2H3/b16-10-
InChIKeyJZJJJQRIFKXGCN-YBEGLDIGSA-N
XLogP2.99
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126216421
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126360522
2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126180505
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281705
2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126378987
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126279466
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172849
N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281949
ethyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 22779389
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4100767
ethyl 2-[4-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126352240
(5Z)-5-[(4-butoxyphenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361152

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126352230) is (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JZJJJQRIFKXGCN-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-3-30-15-9-13(8-14(18(15)25)23(28)29)10-16-19(26)22(20(27)31-16)11-17(24)21-6-4-12(2)5-7-21/h8-10,12,25H,3-7,11H2,1-2H3/b16-10-.
What are the key properties of (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 449.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126352230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).