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

C19H16N2O6S2 — CID 126339026

IUPAC(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H16N2O6S2/c1-3-27-15-9-11(8-13(17(15)22)21(24)25)10-16-18(23)20(19(28)29-16)12-6-4-5-7-14(12)26-2/h4-10,22H,3H2,1-2H3/b16-10-
InChIKeySNYJOIIXMPPAGQ-YBEGLDIGSA-N
MW432.48 g/mol
LogP4.11
Rot. Bonds6

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

(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339026) has the molecular formula C19H16N2O6S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126339026
Molecular FormulaC19H16N2O6S2
Molecular Weight432.48 g/mol
Exact Mass432.04
IUPAC Name(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H16N2O6S2/c1-3-27-15-9-11(8-13(17(15)22)21(24)25)10-16-18(23)20(19(28)29-16)12-6-4-5-7-14(12)26-2/h4-10,22H,3H2,1-2H3/b16-10-
InChIKeySNYJOIIXMPPAGQ-YBEGLDIGSA-N
XLogP4.11
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.11
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

(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350239
3-(2-ethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1414452
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354496
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2875478
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57339763
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71833667
(5E)-3-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340938
(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354271
(5Z)-3-(2-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837520
(5Z)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346712
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341106
2-[2-ethoxy-4-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 18772547

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339026) is (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SNYJOIIXMPPAGQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16N2O6S2/c1-3-27-15-9-11(8-13(17(15)22)21(24)25)10-16-18(23)20(19(28)29-16)12-6-4-5-7-14(12)26-2/h4-10,22H,3H2,1-2H3/b16-10-.
What are the key properties of (5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 432.48 g/mol, XLogP of 4.11, 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-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).