(5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

C17H17N3O2S2 — CID 17452490

IUPAC(5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2csc(-c3ccc(OC)cc3)n2)NC1=S
InChIInChI=1S/C17H17N3O2S2/c1-3-8-20-16(21)14(19-17(20)23)9-12-10-24-15(18-12)11-4-6-13(22-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,19,23)/b14-9+
InChIKeyKWQOBSFDVKLVKP-NTEUORMPSA-N
MW359.48 g/mol
LogP3.29
Rot. Bonds5

About (5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 17452490) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is (5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID17452490
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name(5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C\c2csc(-c3ccc(OC)cc3)n2)NC1=S
InChIInChI=1S/C17H17N3O2S2/c1-3-8-20-16(21)14(19-17(20)23)9-12-10-24-15(18-12)11-4-6-13(22-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,19,23)/b14-9+
InChIKeyKWQOBSFDVKLVKP-NTEUORMPSA-N
XLogP3.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 17452490) is (5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=O)/C(=C\c2csc(-c3ccc(OC)cc3)n2)NC1=S.
What is the InChIKey of (5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KWQOBSFDVKLVKP-NTEUORMPSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-3-8-20-16(21)14(19-17(20)23)9-12-10-24-15(18-12)11-4-6-13(22-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,19,23)/b14-9+.
What are the key properties of (5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 359.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 17452490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).