(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

C23H21ClN4O4S2 — CID 46505220

About (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

(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 (PubChem CID 46505220) has the molecular formula C23H21ClN4O4S2 and a molecular weight of 517.03 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 46505220
• Molecular Formula: C23H21ClN4O4S2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.07
• IUPAC Name: (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
• SMILES: [H]/N=C1C(=C/c2cc(Cl)c(OCCOc3cccc(C)c3)c(OC)c2)/C(=O)N=C2SN=C(SC)N2/1
• InChI: InChI=1S/C23H21ClN4O4S2/c1-13-5-4-6-15(9-13)31-7-8-32-19-17(24)11-14(12-18(19)30-2)10-16-20(25)28-22(26-21(16)29)34-27-23(28)33-3/h4-6,9-12,25H,7-8H2,1-3H3/b16-10-,25-20-
• InChIKey: AYBRSLCTDDVKAK-YRPBBKCRSA-N
• XLogP: 5.05
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C1C(=C/c2cc(Cl)c(OCCOc3cccc(C)c3)c(OC)c2)/C(=O)N=C2SN=C(SC)N2/1.

What is the InChIKey of (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?

The InChIKey is AYBRSLCTDDVKAK-YRPBBKCRSA-N. The full InChI is InChI=1S/C23H21ClN4O4S2/c1-13-5-4-6-15(9-13)31-7-8-32-19-17(24)11-14(12-18(19)30-2)10-16-20(25)28-22(26-21(16)29)34-27-23(28)33-3/h4-6,9-12,25H,7-8H2,1-3H3/b16-10-,25-20-.

What are the key properties of (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?

(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 has a molecular weight of 517.03 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 46505220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).