(5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H14N2O4S — CID 18836954

IUPAC(5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccccc1N1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H14N2O4S/c1-2-13-7-3-4-9-15(13)19-17(21)16(25-18(19)22)11-12-6-5-8-14(10-12)20(23)24/h3-11H,2H2,1H3/b16-11-
InChIKeyWXBHJNSHHGBMIJ-WJDWOHSUSA-N
MW354.39 g/mol
LogP4.40
Rot. Bonds4

About (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18836954) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18836954
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name(5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccccc1N1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H14N2O4S/c1-2-13-7-3-4-9-15(13)19-17(21)16(25-18(19)22)11-12-6-5-8-14(10-12)20(23)24/h3-11H,2H2,1H3/b16-11-
InChIKeyWXBHJNSHHGBMIJ-WJDWOHSUSA-N
XLogP4.40
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-3-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6513133
(5Z)-3-(2-ethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837533
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836899
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528349
3-(2-ethylphenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514327
(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6303359
propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642179
5-benzylidene-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514260

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18836954) is (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCc1ccccc1N1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WXBHJNSHHGBMIJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-2-13-7-3-4-9-15(13)19-17(21)16(25-18(19)22)11-12-6-5-8-14(10-12)20(23)24/h3-11H,2H2,1H3/b16-11-.
What are the key properties of (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 354.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-ethylphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18836954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).