(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C16H13N3O2S — CID 19546803

IUPAC(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccccc1N1C(=O)/C(=C\c2ccccn2)NC1=S
InChIInChI=1S/C16H13N3O2S/c1-21-14-8-3-2-7-13(14)19-15(20)12(18-16(19)22)10-11-6-4-5-9-17-11/h2-10H,1H3,(H,18,22)/b12-10+
InChIKeyIFPWAHLRHBYXEH-ZRDIBKRKSA-N
MW311.37 g/mol
LogP2.35
Rot. Bonds3

About (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546803) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546803
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccccc1N1C(=O)/C(=C\c2ccccn2)NC1=S
InChIInChI=1S/C16H13N3O2S/c1-21-14-8-3-2-7-13(14)19-15(20)12(18-16(19)22)10-11-6-4-5-9-17-11/h2-10H,1H3,(H,18,22)/b12-10+
InChIKeyIFPWAHLRHBYXEH-ZRDIBKRKSA-N
XLogP2.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546801
(5E)-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19546802
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510506
(5E)-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546813
(5E)-3-(2-ethoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546569
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811
(5E)-5-[[5-[(2-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546864
(5E)-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546855
(5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547975
(5E)-5-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546651
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 19546803) is (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is COc1ccccc1N1C(=O)/C(=C\c2ccccn2)NC1=S.
What is the InChIKey of (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IFPWAHLRHBYXEH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-21-14-8-3-2-7-13(14)19-15(20)12(18-16(19)22)10-11-6-4-5-9-17-11/h2-10H,1H3,(H,18,22)/b12-10+.
What are the key properties of (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 311.37 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).