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

C21H16Cl2N4O5S2 — CID 56726919

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

(6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56726919) has the molecular formula C21H16Cl2N4O5S2 and a molecular weight of 539.42 g/mol. Its IUPAC name is (6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56726919
• Molecular Formula: C21H16Cl2N4O5S2
• Molecular Weight: 539.42 g/mol
• Exact Mass: 537.99
• IUPAC Name: (6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C21H16Cl2N4O5S2/c1-31-17-8-11(3-6-16(17)32-10-12-4-5-13(22)9-15(12)23)7-14-18(24)27-20(25-19(14)28)33-21(26-27)34(2,29)30/h3-9,24H,10H2,1-2H3/b14-7-,24-18-
• InChIKey: WFOOSNBXFDGEGV-KWPIBJAKSA-N
• XLogP: 4.20
• 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	539.42
LogP ≤ 5	4.20
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 (6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56726919) is (6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

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

The InChIKey is WFOOSNBXFDGEGV-KWPIBJAKSA-N. The full InChI is InChI=1S/C21H16Cl2N4O5S2/c1-31-17-8-11(3-6-16(17)32-10-12-4-5-13(22)9-15(12)23)7-14-18(24)27-20(25-19(14)28)33-21(26-27)34(2,29)30/h3-9,24H,10H2,1-2H3/b14-7-,24-18-.

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

(6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 539.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56726919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).