(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H25N5O4S — CID 46259936

IUPAC(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCOc3ccc(OC)cc3)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C25H25N5O4S/c1-32-18-8-10-20(11-9-18)34-15-14-33-19-6-4-17(5-7-19)16-21-22(26)30-24(27-23(21)31)35-25(28-30)29-12-2-3-13-29/h4-11,16,26H,2-3,12-15H2,1H3/b21-16+,26-22-
InChIKeyJQIIYEJJZQEDSF-LZKSQXKRSA-N
MW491.57 g/mol
LogP3.83
Rot. Bonds7

About (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46259936) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46259936
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCOc3ccc(OC)cc3)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C25H25N5O4S/c1-32-18-8-10-20(11-9-18)34-15-14-33-19-6-4-17(5-7-19)16-21-22(26)30-24(27-23(21)31)35-25(28-30)29-12-2-3-13-29/h4-11,16,26H,2-3,12-15H2,1H3/b21-16+,26-22-
InChIKeyJQIIYEJJZQEDSF-LZKSQXKRSA-N
XLogP3.83
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[(4-ethylphenyl)methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51669081
(6Z)-2-ethylsulfonyl-5-imino-6-[[4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727263
(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259909
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259915
(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259967
2-ethyl-5-imino-6-[(4-methoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 921515
(6E)-5-imino-6-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292779
2-ethyl-5-imino-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181
5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3887817
(6E)-6-[[1-[2-(4-ethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260080
(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252443
(6Z)-2-ethyl-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6518443

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46259936) is (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3ccc(OC)cc3)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1.
What is the InChIKey of (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JQIIYEJJZQEDSF-LZKSQXKRSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-32-18-8-10-20(11-9-18)34-15-14-33-19-6-4-17(5-7-19)16-21-22(26)30-24(27-23(21)31)35-25(28-30)29-12-2-3-13-29/h4-11,16,26H,2-3,12-15H2,1H3/b21-16+,26-22-.
What are the key properties of (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 491.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46259936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).