(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H14N2O6S2 — CID 2177639

IUPAC(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1O
InChIInChI=1S/C17H14N2O6S2/c1-2-24-13-8-11(19(22)23)6-10(15(13)20)7-14-16(21)18(17(26)27-14)9-12-4-3-5-25-12/h3-8,20H,2,9H2,1H3/b14-7-
InChIKeyUWHRIEUPYVQVCJ-AUWJEWJLSA-N
MW406.44 g/mol
LogP3.69
Rot. Bonds6

About (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2177639) has the molecular formula C17H14N2O6S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2177639
Molecular FormulaC17H14N2O6S2
Molecular Weight406.44 g/mol
Exact Mass406.03
IUPAC Name(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1O
InChIInChI=1S/C17H14N2O6S2/c1-2-24-13-8-11(19(22)23)6-10(15(13)20)7-14-16(21)18(17(26)27-14)9-12-4-3-5-25-12/h3-8,20H,2,9H2,1H3/b14-7-
InChIKeyUWHRIEUPYVQVCJ-AUWJEWJLSA-N
XLogP3.69
TPSA106.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1303607
5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3758578
(5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1310535
(5E)-3-(2-cyclopentylethyl)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2176959
(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369057
(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012432
2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 2286262
propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641926
4-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-nitrophenolate
CID 2176320
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773802
N-(2-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126238809
3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870415

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2177639) is (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1O.
What is the InChIKey of (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UWHRIEUPYVQVCJ-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H14N2O6S2/c1-2-24-13-8-11(19(22)23)6-10(15(13)20)7-14-16(21)18(17(26)27-14)9-12-4-3-5-25-12/h3-8,20H,2,9H2,1H3/b14-7-.
What are the key properties of (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 406.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2177639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).