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

C18H14N2O5S2 — CID 6528435

IUPAC(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)SC2=S)c(OC)c1
InChIInChI=1S/C18H14N2O5S2/c1-24-13-7-8-14(15(10-13)25-2)19-17(21)16(27-18(19)26)9-11-3-5-12(6-4-11)20(22)23/h3-10H,1-2H3/b16-9-
InChIKeyIHRIMAXMVMKZCP-SXGWCWSVSA-N
MW402.45 g/mol
LogP4.02
Rot. Bonds5

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

(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6528435) has the molecular formula C18H14N2O5S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6528435
Molecular FormulaC18H14N2O5S2
Molecular Weight402.45 g/mol
Exact Mass402.03
IUPAC Name(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)SC2=S)c(OC)c1
InChIInChI=1S/C18H14N2O5S2/c1-24-13-7-8-14(15(10-13)25-2)19-17(21)16(27-18(19)26)9-11-3-5-12(6-4-11)20(22)23/h3-10H,1-2H3/b16-9-
InChIKeyIHRIMAXMVMKZCP-SXGWCWSVSA-N
XLogP4.02
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.02
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

(5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136467
3-(2,4-dimethoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514383
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528393
3-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515105
5-[(3-chlorophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515004
(5E)-3-(2,4-dimethylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5499465
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136286
(5Z)-3-(2,4-dimethoxyphenyl)-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50739925
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528354
5-[(3-bromophenyl)methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515054
3-(2,4-dimethoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515310
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350239

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6528435) is (5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)SC2=S)c(OC)c1.
What is the InChIKey of (5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IHRIMAXMVMKZCP-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H14N2O5S2/c1-24-13-7-8-14(15(10-13)25-2)19-17(21)16(27-18(19)26)9-11-3-5-12(6-4-11)20(22)23/h3-10H,1-2H3/b16-9-.
What are the key properties of (5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2,4-dimethoxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).