(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C18H13N3O7S — CID 126368590

IUPAC(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C18H13N3O7S/c1-2-19-17(22)16(29-18(19)23)9-11-5-3-4-6-14(11)28-15-8-7-12(20(24)25)10-13(15)21(26)27/h3-10H,2H2,1H3/b16-9+
InChIKeyISIPJAISAJEZBA-CXUHLZMHSA-N
MW415.38 g/mol
LogP4.35
Rot. Bonds6

About (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126368590) has the molecular formula C18H13N3O7S and a molecular weight of 415.38 g/mol. Its IUPAC name is (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126368590
Molecular FormulaC18H13N3O7S
Molecular Weight415.38 g/mol
Exact Mass415.05
IUPAC Name(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C18H13N3O7S/c1-2-19-17(22)16(29-18(19)23)9-11-5-3-4-6-14(11)28-15-8-7-12(20(24)25)10-13(15)21(26)27/h3-10H,2H2,1H3/b16-9+
InChIKeyISIPJAISAJEZBA-CXUHLZMHSA-N
XLogP4.35
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126223595
2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379170
methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126160386
butyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126158592
(5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356418
ethyl 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640902
(5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667224
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667204
2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126176809
(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126358688
[(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205845
N-(2,6-dimethylphenyl)-2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126160756

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126368590) is (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O.
What is the InChIKey of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is ISIPJAISAJEZBA-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13N3O7S/c1-2-19-17(22)16(29-18(19)23)9-11-5-3-4-6-14(11)28-15-8-7-12(20(24)25)10-13(15)21(26)27/h3-10H,2H2,1H3/b16-9+.
What are the key properties of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 415.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126368590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).