(6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H23FN4O3S — CID 92913982

IUPAC(6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)/C(=O)N=C2SC(CCC)=NN2/1
InChIInChI=1S/C24H23FN4O3S/c1-3-5-21-28-29-22(26)18(23(30)27-24(29)33-21)12-16-8-11-19(20(13-16)31-4-2)32-14-15-6-9-17(25)10-7-15/h6-13,26H,3-5,14H2,1-2H3/b18-12+,26-22-
InChIKeyHCJDGXRTLSDCAM-IWJBQSHQSA-N
MW466.54 g/mol
LogP5.22
Rot. Bonds8

About (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 92913982) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID92913982
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name(6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)/C(=O)N=C2SC(CCC)=NN2/1
InChIInChI=1S/C24H23FN4O3S/c1-3-5-21-28-29-22(26)18(23(30)27-24(29)33-21)12-16-8-11-19(20(13-16)31-4-2)32-14-15-6-9-17(25)10-7-15/h6-13,26H,3-5,14H2,1-2H3/b18-12+,26-22-
InChIKeyHCJDGXRTLSDCAM-IWJBQSHQSA-N
XLogP5.22
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(6E)-2-[(3,4-diethoxyphenyl)methyl]-6-[(4-fluorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5294024
6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1386007
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499046
6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5031923
6-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892434
6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3450507
(6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6286155
6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3896091
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057016
(6Z)-6-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727857
6-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5178394
(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260030

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 92913982) is (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)/C(=O)N=C2SC(CCC)=NN2/1.
What is the InChIKey of (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HCJDGXRTLSDCAM-IWJBQSHQSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-3-5-21-28-29-22(26)18(23(30)27-24(29)33-21)12-16-8-11-19(20(13-16)31-4-2)32-14-15-6-9-17(25)10-7-15/h6-13,26H,3-5,14H2,1-2H3/b18-12+,26-22-.
What are the key properties of (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 466.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 92913982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).