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

C23H22N4O4S2 — CID 46251520

IUPAC(6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3cccc(OC)c3)cc2)/C(=O)N=C2SN=C(SCC)N2/1
InChIInChI=1S/C23H22N4O4S2/c1-3-32-23-26-33-22-25-21(28)19(20(24)27(22)23)13-15-7-9-16(10-8-15)30-11-12-31-18-6-4-5-17(14-18)29-2/h4-10,13-14,24H,3,11-12H2,1-2H3/b19-13-,24-20-
InChIKeyPDRIJLZPMFVOMX-OBOBMEHVSA-N
MW482.59 g/mol
LogP4.48
Rot. Bonds8

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

(6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46251520) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is (6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID46251520
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name(6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCOc3cccc(OC)c3)cc2)/C(=O)N=C2SN=C(SCC)N2/1
InChIInChI=1S/C23H22N4O4S2/c1-3-32-23-26-33-22-25-21(28)19(20(24)27(22)23)13-15-7-9-16(10-8-15)30-11-12-31-18-6-4-5-17(14-18)29-2/h4-10,13-14,24H,3,11-12H2,1-2H3/b19-13-,24-20-
InChIKeyPDRIJLZPMFVOMX-OBOBMEHVSA-N
XLogP4.48
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.48
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z)-3-ethylsulfanyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505281
[4-[(Z)-(3-ethylsulfanyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46505316
3-ethylsulfanyl-5-imino-6-[(4-methylphenyl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 3496638
(6Z)-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251549
(6Z)-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251582
(6Z)-3-ethylsulfanyl-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505313
(6Z)-6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505220
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505238
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251655
[2-ethoxy-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46248218
(6Z)-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251553
3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 4196718

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46251520) is (6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3cccc(OC)c3)cc2)/C(=O)N=C2SN=C(SCC)N2/1.
What is the InChIKey of (6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is PDRIJLZPMFVOMX-OBOBMEHVSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-3-32-23-26-33-22-25-21(28)19(20(24)27(22)23)13-15-7-9-16(10-8-15)30-11-12-31-18-6-4-5-17(14-18)29-2/h4-10,13-14,24H,3,11-12H2,1-2H3/b19-13-,24-20-.
What are the key properties of (6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 482.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46251520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).