3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H24N2O2S2 — CID 2888595

IUPAC3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCc1ccccc1OCCn1cc(C=C2SC(=S)N(CC)C2=O)c2ccccc21
InChIInChI=1S/C25H24N2O2S2/c1-3-9-18-10-5-8-13-22(18)29-15-14-26-17-19(20-11-6-7-12-21(20)26)16-23-24(28)27(4-2)25(30)31-23/h3,5-8,10-13,16-17H,1,4,9,14-15H2,2H3
InChIKeyXOARQXKDLXPBEC-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.67
Rot. Bonds8

About 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2888595) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2888595
Molecular FormulaC25H24N2O2S2
Molecular Weight448.61 g/mol
Exact Mass448.13
IUPAC Name3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCc1ccccc1OCCn1cc(C=C2SC(=S)N(CC)C2=O)c2ccccc21
InChIInChI=1S/C25H24N2O2S2/c1-3-9-18-10-5-8-13-22(18)29-15-14-26-17-19(20-11-6-7-12-21(20)26)16-23-24(28)27(4-2)25(30)31-23/h3,5-8,10-13,16-17H,1,4,9,14-15H2,2H3
InChIKeyXOARQXKDLXPBEC-UHFFFAOYSA-N
XLogP5.67
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1362252
5-[[5-bromo-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3588522
(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126135160
(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126133171
(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5497849
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
3-ethyl-5-[[3-iodo-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4308239
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897
3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile
CID 30234196
(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873417
propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 73462808
(5Z)-3-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126132750

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2888595) is 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1ccccc1OCCn1cc(C=C2SC(=S)N(CC)C2=O)c2ccccc21.
What is the InChIKey of 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XOARQXKDLXPBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c1-3-9-18-10-5-8-13-22(18)29-15-14-26-17-19(20-11-6-7-12-21(20)26)16-23-24(28)27(4-2)25(30)31-23/h3,5-8,10-13,16-17H,1,4,9,14-15H2,2H3.
What are the key properties of 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 448.61 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2888595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).