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

C21H17BrN4O5S2 — CID 46251611

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

(6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46251611) has the molecular formula C21H17BrN4O5S2 and a molecular weight of 549.43 g/mol. Its IUPAC name is (6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 46251611
• Molecular Formula: C21H17BrN4O5S2
• Molecular Weight: 549.43 g/mol
• Exact Mass: 547.98
• IUPAC Name: (6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
• InChI: InChI=1S/C21H17BrN4O5S2/c1-30-16-10-13(9-15(22)17(16)31-11-12-6-4-3-5-7-12)8-14-18(23)26-20(24-19(14)27)32-25-21(26)33(2,28)29/h3-10,23H,11H2,1-2H3/b14-8-,23-18+
• InChIKey: QWKKAUABKRMVOJ-YFVFYCGGSA-N
• XLogP: 3.66
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	3.66
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-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46251611) is (6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.

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

The InChIKey is QWKKAUABKRMVOJ-YFVFYCGGSA-N. The full InChI is InChI=1S/C21H17BrN4O5S2/c1-30-16-10-13(9-15(22)17(16)31-11-12-6-4-3-5-7-12)8-14-18(23)26-20(24-19(14)27)32-25-21(26)33(2,28)29/h3-10,23H,11H2,1-2H3/b14-8-,23-18+.

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

(6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 549.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46251611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).