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

C16H13N3O2S — CID 12004506

IUPAC(5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3cccnc3)NC2=S)cc1
InChIInChI=1S/C16H13N3O2S/c1-21-13-6-4-12(5-7-13)19-15(20)14(18-16(19)22)9-11-3-2-8-17-10-11/h2-10H,1H3,(H,18,22)/b14-9-
InChIKeyCIDGSDYKLAORPA-ZROIWOOFSA-N
MW311.37 g/mol
LogP2.35
Rot. Bonds3

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

(5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 12004506) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID12004506
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C/c3cccnc3)NC2=S)cc1
InChIInChI=1S/C16H13N3O2S/c1-21-13-6-4-12(5-7-13)19-15(20)14(18-16(19)22)9-11-3-2-8-17-10-11/h2-10H,1H3,(H,18,22)/b14-9-
InChIKeyCIDGSDYKLAORPA-ZROIWOOFSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 12004506) is (5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is COc1ccc(N2C(=O)/C(=C/c3cccnc3)NC2=S)cc1.
What is the InChIKey of (5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CIDGSDYKLAORPA-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-21-13-6-4-12(5-7-13)19-15(20)14(18-16(19)22)9-11-3-2-8-17-10-11/h2-10H,1H3,(H,18,22)/b14-9-.
What are the key properties of (5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-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 (5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 12004506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).