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

C18H14N2O4S3 — CID 126345299

IUPAC(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(c3cccc(SC)c3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O4S3/c1-24-15-7-6-11(8-14(15)20(22)23)9-16-17(21)19(18(25)27-16)12-4-3-5-13(10-12)26-2/h3-10H,1-2H3/b16-9+
InChIKeyFKCOKRSEJLTGFS-CXUHLZMHSA-N
MW418.52 g/mol
LogP4.73
Rot. Bonds5

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

(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345299) has the molecular formula C18H14N2O4S3 and a molecular weight of 418.52 g/mol. Its IUPAC name is (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345299
Molecular FormulaC18H14N2O4S3
Molecular Weight418.52 g/mol
Exact Mass418.01
IUPAC Name(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(c3cccc(SC)c3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14N2O4S3/c1-24-15-7-6-11(8-14(15)20(22)23)9-16-17(21)19(18(25)27-16)12-4-3-5-13(10-12)26-2/h3-10H,1-2H3/b16-9+
InChIKeyFKCOKRSEJLTGFS-CXUHLZMHSA-N
XLogP4.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
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

(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350239
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344284
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350345
N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126102619
3-(3-chlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2937881
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344731
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57339763
(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336354
(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350496
2-[[2-methoxy-4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126352528
(5Z)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344202

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345299) is (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(c3cccc(SC)c3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FKCOKRSEJLTGFS-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H14N2O4S3/c1-24-15-7-6-11(8-14(15)20(22)23)9-16-17(21)19(18(25)27-16)12-4-3-5-13(10-12)26-2/h3-10H,1-2H3/b16-9+.
What are the key properties of (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 418.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).