(6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C21H16ClFN4O5S2 — CID 46252380

About (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252380) has the molecular formula C21H16ClFN4O5S2 and a molecular weight of 522.97 g/mol. Its IUPAC name is (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46252380
• Molecular Formula: C21H16ClFN4O5S2
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.02
• IUPAC Name: (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C21H16ClFN4O5S2/c1-31-16-9-11(8-14(22)17(16)32-10-12-5-3-4-6-15(12)23)7-13-18(24)27-20(25-19(13)28)33-21(26-27)34(2,29)30/h3-9,24H,10H2,1-2H3/b13-7+,24-18-
• InChIKey: VKTORKBRCGTNID-MAXURXHPSA-N
• XLogP: 3.69
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	3.69
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252380) is (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

What is the InChIKey of (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is VKTORKBRCGTNID-MAXURXHPSA-N. The full InChI is InChI=1S/C21H16ClFN4O5S2/c1-31-16-9-11(8-14(22)17(16)32-10-12-5-3-4-6-15(12)23)7-13-18(24)27-20(25-19(13)28)33-21(26-27)34(2,29)30/h3-9,24H,10H2,1-2H3/b13-7+,24-18-.

What are the key properties of (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 522.97 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).