(5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C19H17N3O3S2 — CID 72793094

IUPAC(5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C19H17N3O3S2/c23-17-15(20-19(26)21-17)11-14-5-6-16(27-14)12-1-3-13(4-2-12)18(24)22-7-9-25-10-8-22/h1-6,11H,7-10H2,(H2,20,21,23,26)/b15-11+
InChIKeyGTKPBIAPZHSTSV-RVDMUPIBSA-N
MW399.50 g/mol
LogP2.23
Rot. Bonds3

About (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 72793094) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID72793094
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name(5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C19H17N3O3S2/c23-17-15(20-19(26)21-17)11-14-5-6-16(27-14)12-1-3-13(4-2-12)18(24)22-7-9-25-10-8-22/h1-6,11H,7-10H2,(H2,20,21,23,26)/b15-11+
InChIKeyGTKPBIAPZHSTSV-RVDMUPIBSA-N
XLogP2.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
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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Related Compounds

(Z)-4-methyl-N-(1-(3-methylthiophen-2-yl)-3-((3-morpholinopropyl)amino)-3-oxoprop-1-en-2-yl)benzamide
CID 2891946
7-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 53259663
2-Methyl-5-{5-[(e)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-thienyl}-1-isoindolinone
CID 53261968
2-ethyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53261969
2-(2-Hydroxyethyl)-5-{5-[(e)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-thienyl}-1-isoindolinone
CID 53262156
4-tert-Butyl-N-[1-(morpholine-4-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 1894056
4-Methyl-N-[1-(3-morpholin-4-yl-propylcarbamoyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2131946
N-[1-(Morpholine-4-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2262661
5-Methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 16329267
N-[1-(3-Morpholin-4-yl-propylcarbamoyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2891613
3,4-dimethyl-N-[1-(4-morpholinylcarbonyl)-2-(2-thienyl)vinyl]benzamide
CID 7309194
N-(1-morpholin-4-yl-2-oxo-2-phenylethyl)thiophene-2-carboxamide
CID 3235666

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 72793094) is (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1.
What is the InChIKey of (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GTKPBIAPZHSTSV-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c23-17-15(20-19(26)21-17)11-14-5-6-16(27-14)12-1-3-13(4-2-12)18(24)22-7-9-25-10-8-22/h1-6,11H,7-10H2,(H2,20,21,23,26)/b15-11+.
What are the key properties of (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 399.50 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 72793094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).