(6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H20N6O5S — CID 46260151

IUPAC(6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)/C(=O)N=C2SC(N3CCOCC3)=NN2/1
InChIInChI=1S/C23H20N6O5S/c24-20-19(21(30)25-22-28(20)26-23(35-22)27-9-11-33-12-10-27)13-15-3-7-18(8-4-15)34-14-16-1-5-17(6-2-16)29(31)32/h1-8,13,24H,9-12,14H2/b19-13+,24-20-
InChIKeyAQPIQYSSTVICKT-RHUMIXQQSA-N
MW492.52 g/mol
LogP3.08
Rot. Bonds5

About (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46260151) has the molecular formula C23H20N6O5S and a molecular weight of 492.52 g/mol. Its IUPAC name is (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46260151
Molecular FormulaC23H20N6O5S
Molecular Weight492.52 g/mol
Exact Mass492.12
IUPAC Name(6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)/C(=O)N=C2SC(N3CCOCC3)=NN2/1
InChIInChI=1S/C23H20N6O5S/c24-20-19(21(30)25-22-28(20)26-23(35-22)27-9-11-33-12-10-27)13-15-3-7-18(8-4-15)34-14-16-1-5-17(6-2-16)29(31)32/h1-8,13,24H,9-12,14H2/b19-13+,24-20-
InChIKeyAQPIQYSSTVICKT-RHUMIXQQSA-N
XLogP3.08
TPSA133.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46260151) is (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)/C(=O)N=C2SC(N3CCOCC3)=NN2/1.
What is the InChIKey of (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is AQPIQYSSTVICKT-RHUMIXQQSA-N. The full InChI is InChI=1S/C23H20N6O5S/c24-20-19(21(30)25-22-28(20)26-23(35-22)27-9-11-33-12-10-27)13-15-3-7-18(8-4-15)34-14-16-1-5-17(6-2-16)29(31)32/h1-8,13,24H,9-12,14H2/b19-13+,24-20-.
What are the key properties of (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 492.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46260151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).