(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

C16H14N4O9S — CID 124664033

IUPAC(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C1=O)N1CCOCC1
InChIInChI=1S/C16H14N4O9S/c21-13(17-1-3-29-4-2-17)8-18-15(23)12(30-16(18)24)6-9-5-10(19(25)26)7-11(14(9)22)20(27)28/h5-7,22H,1-4,8H2/b12-6+
InChIKeyCOGNKZDXYKHPFD-WUXMJOGZSA-N
MW438.37 g/mol
LogP1.10
Rot. Bonds5

About (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124664033) has the molecular formula C16H14N4O9S and a molecular weight of 438.37 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124664033
Molecular FormulaC16H14N4O9S
Molecular Weight438.37 g/mol
Exact Mass438.05
IUPAC Name(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C1=O)N1CCOCC1
InChIInChI=1S/C16H14N4O9S/c21-13(17-1-3-29-4-2-17)8-18-15(23)12(30-16(18)24)6-9-5-10(19(25)26)7-11(14(9)22)20(27)28/h5-7,22H,1-4,8H2/b12-6+
InChIKeyCOGNKZDXYKHPFD-WUXMJOGZSA-N
XLogP1.10
TPSA173.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664121
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124663955
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126204016
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663997
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124654470
(5E)-5-[(2-bromophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664015
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664052
(5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126143008
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124654463
(5Z)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 16633078
4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1232215
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 124664018

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 124664033) is (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C1=O)N1CCOCC1.
What is the InChIKey of (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is COGNKZDXYKHPFD-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H14N4O9S/c21-13(17-1-3-29-4-2-17)8-18-15(23)12(30-16(18)24)6-9-5-10(19(25)26)7-11(14(9)22)20(27)28/h5-7,22H,1-4,8H2/b12-6+.
What are the key properties of (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 438.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).