(5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H16N4OS3 — CID 6224546

IUPAC(5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)Cc1nn2c(/C=C3\SC(=S)NC3=O)c(-c3ccccc3)nc2s1
InChIInChI=1S/C18H16N4OS3/c1-10(2)8-14-21-22-12(9-13-16(23)20-18(24)25-13)15(19-17(22)26-14)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,20,23,24)/b13-9-
InChIKeyQLVJHUQWWRUAIR-LCYFTJDESA-N
MW400.55 g/mol
LogP4.15
Rot. Bonds4

About (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6224546) has the molecular formula C18H16N4OS3 and a molecular weight of 400.55 g/mol. Its IUPAC name is (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6224546
Molecular FormulaC18H16N4OS3
Molecular Weight400.55 g/mol
Exact Mass400.05
IUPAC Name(5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)Cc1nn2c(/C=C3\SC(=S)NC3=O)c(-c3ccccc3)nc2s1
InChIInChI=1S/C18H16N4OS3/c1-10(2)8-14-21-22-12(9-13-16(23)20-18(24)25-13)15(19-17(22)26-14)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,20,23,24)/b13-9-
InChIKeyQLVJHUQWWRUAIR-LCYFTJDESA-N
XLogP4.15
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6224546) is (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)Cc1nn2c(/C=C3\SC(=S)NC3=O)c(-c3ccccc3)nc2s1.
What is the InChIKey of (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QLVJHUQWWRUAIR-LCYFTJDESA-N. The full InChI is InChI=1S/C18H16N4OS3/c1-10(2)8-14-21-22-12(9-13-16(23)20-18(24)25-13)15(19-17(22)26-14)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,20,23,24)/b13-9-.
What are the key properties of (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.55 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6224546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).