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

C19H16N2O4S2 — CID 126341907

IUPAC(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1\SC(=S)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C19H16N2O4S2/c1-11-4-6-15(12(2)8-11)20-18(22)17(27-19(20)26)10-13-9-14(21(23)24)5-7-16(13)25-3/h4-10H,1-3H3/b17-10-
InChIKeyZJOOEEONCDUYQO-YVLHZVERSA-N
MW400.48 g/mol
LogP4.63
Rot. Bonds4

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

(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126341907) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126341907
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1\SC(=S)N(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C19H16N2O4S2/c1-11-4-6-15(12(2)8-11)20-18(22)17(27-19(20)26)10-13-9-14(21(23)24)5-7-16(13)25-3/h4-10H,1-3H3/b17-10-
InChIKeyZJOOEEONCDUYQO-YVLHZVERSA-N
XLogP4.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.63
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

(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5499465
(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713780
3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271778
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
(5Z)-3-(2,4-dimethylphenyl)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126357316
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713784
(5E)-3-(2,4-dimethylphenyl)-5-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344766
[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 126338176
(5E)-3-(2,4-dimethylphenyl)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332813
(5Z)-3-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1386162
3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2861101
(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354855

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126341907) is (5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc([N+](=O)[O-])cc1/C=C1\SC(=S)N(c2ccc(C)cc2C)C1=O.
What is the InChIKey of (5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZJOOEEONCDUYQO-YVLHZVERSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c1-11-4-6-15(12(2)8-11)20-18(22)17(27-19(20)26)10-13-9-14(21(23)24)5-7-16(13)25-3/h4-10H,1-3H3/b17-10-.
What are the key properties of (5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2,4-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126341907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).