3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16N2O2S2 — CID 2863832

IUPAC3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3cn(C)c4ccccc34)SC2=S)cc1
InChIInChI=1S/C20H16N2O2S2/c1-21-12-13(16-5-3-4-6-17(16)21)11-18-19(23)22(20(25)26-18)14-7-9-15(24-2)10-8-14/h3-12H,1-2H3
InChIKeyXKDANAWHQFOUBK-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.59
Rot. Bonds3

About 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2863832) has the molecular formula C20H16N2O2S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2863832
Molecular FormulaC20H16N2O2S2
Molecular Weight380.49 g/mol
Exact Mass380.07
IUPAC Name3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)C(=Cc3cn(C)c4ccccc34)SC2=S)cc1
InChIInChI=1S/C20H16N2O2S2/c1-21-12-13(16-5-3-4-6-17(16)21)11-18-19(23)22(20(25)26-18)14-7-9-15(24-2)10-8-14/h3-12H,1-2H3
InChIKeyXKDANAWHQFOUBK-UHFFFAOYSA-N
XLogP4.59
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5127099
3-(4-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4298992
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498688
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341020
4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4201723
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
5-(anthracen-9-ylmethylidene)-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110742
3-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2023109
2-hydroxy-4-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 18880414
(5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347429
(5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356146
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2863832) is 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)C(=Cc3cn(C)c4ccccc34)SC2=S)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XKDANAWHQFOUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S2/c1-21-12-13(16-5-3-4-6-17(16)21)11-18-19(23)22(20(25)26-18)14-7-9-15(24-2)10-8-14/h3-12H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 380.49 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2863832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).