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

C23H21ClN4O5S2 — CID 56726876

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

(6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56726876) has the molecular formula C23H21ClN4O5S2 and a molecular weight of 533.03 g/mol. Its IUPAC name is (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56726876
• Molecular Formula: C23H21ClN4O5S2
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.06
• IUPAC Name: (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCCOc3c(C)cccc3C)c(Cl)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C23H21ClN4O5S2/c1-13-5-4-6-14(2)19(13)33-10-9-32-18-8-7-15(12-17(18)24)11-16-20(25)28-22(26-21(16)29)34-23(27-28)35(3,30)31/h4-8,11-12,25H,9-10H2,1-3H3/b16-11-,25-20-
• InChIKey: SKNPDISAIXREBJ-RBSSGGSISA-N
• XLogP: 4.04
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.04
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'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56726876) is (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3c(C)cccc3C)c(Cl)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

What is the InChIKey of (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is SKNPDISAIXREBJ-RBSSGGSISA-N. The full InChI is InChI=1S/C23H21ClN4O5S2/c1-13-5-4-6-14(2)19(13)33-10-9-32-18-8-7-15(12-17(18)24)11-16-20(25)28-22(26-21(16)29)34-23(27-28)35(3,30)31/h4-8,11-12,25H,9-10H2,1-3H3/b16-11-,25-20-.

What are the key properties of (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 533.03 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3-chloro-4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56726876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).