(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C24H19N3O4S2 — CID 126349465

IUPAC(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1c1cccc2ccccc12
InChIInChI=1S/C24H19N3O4S2/c28-23-22(33-24(32)26(23)21-7-3-5-16-4-1-2-6-19(16)21)15-17-14-18(27(29)30)8-9-20(17)25-10-12-31-13-11-25/h1-9,14-15H,10-13H2/b22-15+
InChIKeyHEBFHYMBOJQLTB-PXLXIMEGSA-N
MW477.57 g/mol
LogP4.99
Rot. Bonds4

About (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126349465) has the molecular formula C24H19N3O4S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126349465
Molecular FormulaC24H19N3O4S2
Molecular Weight477.57 g/mol
Exact Mass477.08
IUPAC Name(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1c1cccc2ccccc12
InChIInChI=1S/C24H19N3O4S2/c28-23-22(33-24(32)26(23)21-7-3-5-16-4-1-2-6-19(16)21)15-17-14-18(27(29)30)8-9-20(17)25-10-12-31-13-11-25/h1-9,14-15H,10-13H2/b22-15+
InChIKeyHEBFHYMBOJQLTB-PXLXIMEGSA-N
XLogP4.99
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650398
3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5031639
(5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353507
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351297
N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126106736
(5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650647
3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126102461
(5E)-3-(3-chlorophenyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872227
(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
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291610
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
2-chloro-4-methyl-N-[5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 73462797

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126349465) is (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1c1cccc2ccccc12.
What is the InChIKey of (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HEBFHYMBOJQLTB-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H19N3O4S2/c28-23-22(33-24(32)26(23)21-7-3-5-16-4-1-2-6-19(16)21)15-17-14-18(27(29)30)8-9-20(17)25-10-12-31-13-11-25/h1-9,14-15H,10-13H2/b22-15+.
What are the key properties of (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.57 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126349465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).