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

C20H14Cl2N4O4S2 — CID 46252566

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

(6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252566) has the molecular formula C20H14Cl2N4O4S2 and a molecular weight of 509.40 g/mol. Its IUPAC name is (6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46252566
• Molecular Formula: C20H14Cl2N4O4S2
• Molecular Weight: 509.40 g/mol
• Exact Mass: 507.98
• IUPAC Name: (6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C20H14Cl2N4O4S2/c1-32(28,29)20-25-26-17(23)14(18(27)24-19(26)31-20)8-12-4-7-16(15(22)9-12)30-10-11-2-5-13(21)6-3-11/h2-9,23H,10H2,1H3/b14-8+,23-17-
• InChIKey: GYRWOFAVEMCSDF-BGGNVTANSA-N
• XLogP: 4.19
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252566) is (6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

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

The InChIKey is GYRWOFAVEMCSDF-BGGNVTANSA-N. The full InChI is InChI=1S/C20H14Cl2N4O4S2/c1-32(28,29)20-25-26-17(23)14(18(27)24-19(26)31-20)8-12-4-7-16(15(22)9-12)30-10-11-2-5-13(21)6-3-11/h2-9,23H,10H2,1H3/b14-8+,23-17-.

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

(6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 509.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).