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

C18H14N2O5S2 — CID 57339763

IUPAC(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14N2O5S2/c1-10-4-3-5-12(6-10)19-17(22)15(27-18(19)26)9-11-7-13(20(23)24)16(21)14(8-11)25-2/h3-9,21H,1-2H3/b15-9-
InChIKeyJTLYFVDJLPOASK-DHDCSXOGSA-N
MW402.45 g/mol
LogP4.02
Rot. Bonds4

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

(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 57339763) has the molecular formula C18H14N2O5S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID57339763
Molecular FormulaC18H14N2O5S2
Molecular Weight402.45 g/mol
Exact Mass402.03
IUPAC Name(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14N2O5S2/c1-10-4-3-5-12(6-10)19-17(22)15(27-18(19)26)9-11-7-13(20(23)24)16(21)14(8-11)25-2/h3-9,21H,1-2H3/b15-9-
InChIKeyJTLYFVDJLPOASK-DHDCSXOGSA-N
XLogP4.02
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2875478
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341106
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358244
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
2-[2-methoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2296173
(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339026
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345299
(5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354289
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2902065
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
2-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2254881
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912489

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 57339763) is (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JTLYFVDJLPOASK-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14N2O5S2/c1-10-4-3-5-12(6-10)19-17(22)15(27-18(19)26)9-11-7-13(20(23)24)16(21)14(8-11)25-2/h3-9,21H,1-2H3/b15-9-.
What are the key properties of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 57339763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).