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

C20H23N3O2S2 — CID 3878410

IUPAC5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1cc(C=C2SC(=S)N(CCCN3CCOCC3)C2=O)c2ccccc21
InChIInChI=1S/C20H23N3O2S2/c1-21-14-15(16-5-2-3-6-17(16)21)13-18-19(24)23(20(26)27-18)8-4-7-22-9-11-25-12-10-22/h2-3,5-6,13-14H,4,7-12H2,1H3
InChIKeyYFQWFVCHWUYDGJ-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.10
Rot. Bonds5

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

5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3878410) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3878410
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCn1cc(C=C2SC(=S)N(CCCN3CCOCC3)C2=O)c2ccccc21
InChIInChI=1S/C20H23N3O2S2/c1-21-14-15(16-5-2-3-6-17(16)21)13-18-19(24)23(20(26)27-18)8-4-7-22-9-11-25-12-10-22/h2-3,5-6,13-14H,4,7-12H2,1H3
InChIKeyYFQWFVCHWUYDGJ-UHFFFAOYSA-N
XLogP3.10
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.10
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5497849
6-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2011221
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249735
(5Z)-3-anilino-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2009636
3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3951779
(5Z)-5-[(4-bromo-2-fluorophenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471050
(5Z)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-morpholin-4-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24564696
2-[5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 4908465
2-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 6228367
(5Z)-5-[(1-propan-2-ylindol-3-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344914
N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2009321

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3878410) is 5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cn1cc(C=C2SC(=S)N(CCCN3CCOCC3)C2=O)c2ccccc21.
What is the InChIKey of 5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YFQWFVCHWUYDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-21-14-15(16-5-2-3-6-17(16)21)13-18-19(24)23(20(26)27-18)8-4-7-22-9-11-25-12-10-22/h2-3,5-6,13-14H,4,7-12H2,1H3.
What are the key properties of 5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.56 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3878410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).