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

C18H14N2O4S2 — CID 126336879

IUPAC(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c1
InChIInChI=1S/C18H14N2O4S2/c1-2-24-15-8-3-5-12(9-15)10-16-17(21)19(18(25)26-16)13-6-4-7-14(11-13)20(22)23/h3-11H,2H2,1H3/b16-10+
InChIKeyLSUCLPBQHWUUTN-MHWRWJLKSA-N
MW386.45 g/mol
LogP4.40
Rot. Bonds5

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

(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336879) has the molecular formula C18H14N2O4S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126336879
Molecular FormulaC18H14N2O4S2
Molecular Weight386.45 g/mol
Exact Mass386.04
IUPAC Name(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c1
InChIInChI=1S/C18H14N2O4S2/c1-2-24-15-8-3-5-12(9-15)10-16-17(21)19(18(25)26-16)13-6-4-7-14(11-13)20(22)23/h3-11H,2H2,1H3/b16-10+
InChIKeyLSUCLPBQHWUUTN-MHWRWJLKSA-N
XLogP4.40
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(3-nitrophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357816
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345682
2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126217222
(5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339873
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339457
(5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344108
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870360
(5Z)-3-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6513133
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 56727907
5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3995271
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348586

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336879) is (5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c1.
What is the InChIKey of (5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LSUCLPBQHWUUTN-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H14N2O4S2/c1-2-24-15-8-3-5-12(9-15)10-16-17(21)19(18(25)26-16)13-6-4-7-14(11-13)20(22)23/h3-11H,2H2,1H3/b16-10+.
What are the key properties of (5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 386.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).