(5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C18H17N3O3S — CID 46102273

IUPAC(5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(OC)cc(N2C(=O)/C(=C\c3ccncc3)N(C)C2=S)c1
InChIInChI=1S/C18H17N3O3S/c1-20-16(8-12-4-6-19-7-5-12)17(22)21(18(20)25)13-9-14(23-2)11-15(10-13)24-3/h4-11H,1-3H3/b16-8+
InChIKeyPKJLDZVDJANJFB-LZYBPNLTSA-N
MW355.42 g/mol
LogP2.70
Rot. Bonds4

About (5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 46102273) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID46102273
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cc(OC)cc(N2C(=O)/C(=C\c3ccncc3)N(C)C2=S)c1
InChIInChI=1S/C18H17N3O3S/c1-20-16(8-12-4-6-19-7-5-12)17(22)21(18(20)25)13-9-14(23-2)11-15(10-13)24-3/h4-11H,1-3H3/b16-8+
InChIKeyPKJLDZVDJANJFB-LZYBPNLTSA-N
XLogP2.70
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
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)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 46102273) is (5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is COc1cc(OC)cc(N2C(=O)/C(=C\c3ccncc3)N(C)C2=S)c1.
What is the InChIKey of (5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PKJLDZVDJANJFB-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-20-16(8-12-4-6-19-7-5-12)17(22)21(18(20)25)13-9-14(23-2)11-15(10-13)24-3/h4-11H,1-3H3/b16-8+.
What are the key properties of (5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 355.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3,5-dimethoxyphenyl)-1-methyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 46102273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).