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

C18H12N2O5S — CID 18847894

IUPAC(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1
InChIInChI=1S/C18H12N2O5S/c21-15(13-6-2-1-3-7-13)11-19-17(22)16(26-18(19)23)10-12-5-4-8-14(9-12)20(24)25/h1-10H,11H2/b16-10-
InChIKeyDTWIZENHMCVKGA-YBEGLDIGSA-N
MW368.37 g/mol
LogP3.51
Rot. Bonds5

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

(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 18847894) has the molecular formula C18H12N2O5S and a molecular weight of 368.37 g/mol. Its IUPAC name is (5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
PubChem CID18847894
Molecular FormulaC18H12N2O5S
Molecular Weight368.37 g/mol
Exact Mass368.05
IUPAC Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1
InChIInChI=1S/C18H12N2O5S/c21-15(13-6-2-1-3-7-13)11-19-17(22)16(26-18(19)23)10-12-5-4-8-14(9-12)20(24)25/h1-10H,11H2/b16-10-
InChIKeyDTWIZENHMCVKGA-YBEGLDIGSA-N
XLogP3.51
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126348861
propan-2-yl 2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642179
(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126344589
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230258
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126233370
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939
(5E)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10071546
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126241537
3-phenacyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4005889

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 18847894) is (5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1.
What is the InChIKey of (5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The InChIKey is DTWIZENHMCVKGA-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H12N2O5S/c21-15(13-6-2-1-3-7-13)11-19-17(22)16(26-18(19)23)10-12-5-4-8-14(9-12)20(24)25/h1-10H,11H2/b16-10-.
What are the key properties of (5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 368.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18847894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).