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

C26H22N4O5S2 — CID 46251630

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

(6Z)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46251630) has the molecular formula C26H22N4O5S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is (6Z)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 46251630
• Molecular Formula: C26H22N4O5S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.10
• IUPAC Name: (6Z)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCc3cccc4ccccc34)c(OCC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
• InChI: InChI=1S/C26H22N4O5S2/c1-3-34-22-14-16(11-12-21(22)35-15-18-9-6-8-17-7-4-5-10-19(17)18)13-20-23(27)30-25(28-24(20)31)36-29-26(30)37(2,32)33/h4-14,27H,3,15H2,1-2H3/b20-13-,27-23+
• InChIKey: BHTMQODBKARZOL-PDJGVXKSSA-N
• XLogP: 4.44
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.44
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6Z)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46251630) is (6Z)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCc3cccc4ccccc34)c(OCC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.

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

The InChIKey is BHTMQODBKARZOL-PDJGVXKSSA-N. The full InChI is InChI=1S/C26H22N4O5S2/c1-3-34-22-14-16(11-12-21(22)35-15-18-9-6-8-17-7-4-5-10-19(17)18)13-20-23(27)30-25(28-24(20)31)36-29-26(30)37(2,32)33/h4-14,27H,3,15H2,1-2H3/b20-13-,27-23+.

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

(6Z)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 534.62 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46251630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).