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

C21H18N2O3S2 — CID 1352124

IUPAC(5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(OCCn2cc(/C=C3/SC(=S)NC3=O)c3ccccc32)c1
InChIInChI=1S/C21H18N2O3S2/c1-25-15-5-4-6-16(12-15)26-10-9-23-13-14(17-7-2-3-8-18(17)23)11-19-20(24)22-21(27)28-19/h2-8,11-13H,9-10H2,1H3,(H,22,24,27)/b19-11+
InChIKeyAULPYAXPKVOBFL-YBFXNURJSA-N
MW410.52 g/mol
LogP4.22
Rot. Bonds6

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

(5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1352124) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1352124
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name(5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(OCCn2cc(/C=C3/SC(=S)NC3=O)c3ccccc32)c1
InChIInChI=1S/C21H18N2O3S2/c1-25-15-5-4-6-16(12-15)26-10-9-23-13-14(17-7-2-3-8-18(17)23)11-19-20(24)22-21(27)28-19/h2-8,11-13H,9-10H2,1H3,(H,22,24,27)/b19-11+
InChIKeyAULPYAXPKVOBFL-YBFXNURJSA-N
XLogP4.22
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1352124) is (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(OCCn2cc(/C=C3/SC(=S)NC3=O)c3ccccc32)c1.
What is the InChIKey of (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AULPYAXPKVOBFL-YBFXNURJSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-25-15-5-4-6-16(12-15)26-10-9-23-13-14(17-7-2-3-8-18(17)23)11-19-20(24)22-21(27)28-19/h2-8,11-13H,9-10H2,1H3,(H,22,24,27)/b19-11+.
What are the key properties of (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 410.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1352124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).