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

C27H22N4O4S — CID 2277727

IUPAC(6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccc(OCCOc3cccc(OC)c3)c2)/C(=O)N=C2SC(c3ccccc3)=NN2/1
InChIInChI=1S/C27H22N4O4S/c1-33-20-10-6-12-22(17-20)35-14-13-34-21-11-5-7-18(15-21)16-23-24(28)31-27(29-25(23)32)36-26(30-31)19-8-3-2-4-9-19/h2-12,15-17,28H,13-14H2,1H3/b23-16-,28-24-
InChIKeyZJHZYUSEEVBJMX-GJALCDCJSA-N
MW498.56 g/mol
LogP4.82
Rot. Bonds8

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

(6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2277727) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2277727
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC Name(6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccc(OCCOc3cccc(OC)c3)c2)/C(=O)N=C2SC(c3ccccc3)=NN2/1
InChIInChI=1S/C27H22N4O4S/c1-33-20-10-6-12-22(17-20)35-14-13-34-21-11-5-7-18(15-21)16-23-24(28)31-27(29-25(23)32)36-26(30-31)19-8-3-2-4-9-19/h2-12,15-17,28H,13-14H2,1H3/b23-16-,28-24-
InChIKeyZJHZYUSEEVBJMX-GJALCDCJSA-N
XLogP4.82
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4859257
(6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6148305
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6153230
(6Z)-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6185846
(6Z)-2-benzyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6188096
(6Z)-5-imino-6-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499146
6-benzylidene-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 847136
2-ethyl-5-imino-6-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3606621
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2910764
(6Z)-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2019634

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2277727) is (6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccc(OCCOc3cccc(OC)c3)c2)/C(=O)N=C2SC(c3ccccc3)=NN2/1.
What is the InChIKey of (6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ZJHZYUSEEVBJMX-GJALCDCJSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-33-20-10-6-12-22(17-20)35-14-13-34-21-11-5-7-18(15-21)16-23-24(28)31-27(29-25(23)32)36-26(30-31)19-8-3-2-4-9-19/h2-12,15-17,28H,13-14H2,1H3/b23-16-,28-24-.
What are the key properties of (6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 498.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2277727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).