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

C25H26N4O4S — CID 92968727

IUPAC(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCOc3cccc(C)c3)c(OC)c2)/C(=O)N=C2SC(CCC)=NN2/1
InChIInChI=1S/C25H26N4O4S/c1-4-6-22-28-29-23(26)19(24(30)27-25(29)34-22)14-17-9-10-20(21(15-17)31-3)33-12-11-32-18-8-5-7-16(2)13-18/h5,7-10,13-15,26H,4,6,11-12H2,1-3H3/b19-14+,26-23-
InChIKeyKUFDMJSLGKSLSA-ZYTRNQFMSA-N
MW478.57 g/mol
LogP4.88
Rot. Bonds9

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

(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 92968727) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID92968727
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCCOc3cccc(C)c3)c(OC)c2)/C(=O)N=C2SC(CCC)=NN2/1
InChIInChI=1S/C25H26N4O4S/c1-4-6-22-28-29-23(26)19(24(30)27-25(29)34-22)14-17-9-10-20(21(15-17)31-3)33-12-11-32-18-8-5-7-16(2)13-18/h5,7-10,13-15,26H,4,6,11-12H2,1-3H3/b19-14+,26-23-
InChIKeyKUFDMJSLGKSLSA-ZYTRNQFMSA-N
XLogP4.88
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.88
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

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
5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892553
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
2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3925632
(6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6055582
(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
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3138730
6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3716483
(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
6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4107871
6-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892434

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 92968727) is (6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3cccc(C)c3)c(OC)c2)/C(=O)N=C2SC(CCC)=NN2/1.
What is the InChIKey of (6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KUFDMJSLGKSLSA-ZYTRNQFMSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-6-22-28-29-23(26)19(24(30)27-25(29)34-22)14-17-9-10-20(21(15-17)31-3)33-12-11-32-18-8-5-7-16(2)13-18/h5,7-10,13-15,26H,4,6,11-12H2,1-3H3/b19-14+,26-23-.
What are the key properties of (6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 478.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 92968727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).