(5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one

C19H16F3N5O3S — CID 55839237

IUPAC(5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one
SMILESO=C1/C(=C/c2cnc(N3CCOCC3)nc2)NC(=S)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16F3N5O3S/c20-19(21,22)30-14-3-1-13(2-4-14)27-16(28)15(25-18(27)31)9-12-10-23-17(24-11-12)26-5-7-29-8-6-26/h1-4,9-11H,5-8H2,(H,25,31)/b15-9-
InChIKeyTUNOEVWKRPUYPU-DHDCSXOGSA-N
MW451.43 g/mol
LogP2.47
Rot. Bonds4

About (5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one

(5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one (PubChem CID 55839237) has the molecular formula C19H16F3N5O3S and a molecular weight of 451.43 g/mol. Its IUPAC name is (5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one
PubChem CID55839237
Molecular FormulaC19H16F3N5O3S
Molecular Weight451.43 g/mol
Exact Mass451.09
IUPAC Name(5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one
SMILESO=C1/C(=C/c2cnc(N3CCOCC3)nc2)NC(=S)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H16F3N5O3S/c20-19(21,22)30-14-3-1-13(2-4-14)27-16(28)15(25-18(27)31)9-12-10-23-17(24-11-12)26-5-7-29-8-6-26/h1-4,9-11H,5-8H2,(H,25,31)/b15-9-
InChIKeyTUNOEVWKRPUYPU-DHDCSXOGSA-N
XLogP2.47
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one (CID 55839237) is (5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one is O=C1/C(=C/c2cnc(N3CCOCC3)nc2)NC(=S)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one?
The InChIKey is TUNOEVWKRPUYPU-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16F3N5O3S/c20-19(21,22)30-14-3-1-13(2-4-14)27-16(28)15(25-18(27)31)9-12-10-23-17(24-11-12)26-5-7-29-8-6-26/h1-4,9-11H,5-8H2,(H,25,31)/b15-9-.
What are the key properties of (5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one?
(5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one has a molecular weight of 451.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-morpholin-4-ylpyrimidin-5-yl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]imidazolidin-4-one is sourced from PubChem (CID 55839237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).