[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate

C24H22N4O6S2 — CID 46251781

About [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate

[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate (PubChem CID 46251781) has the molecular formula C24H22N4O6S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
• PubChem CID: 46251781
• Molecular Formula: C24H22N4O6S2
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.10
• IUPAC Name: [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
• SMILES: [H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(C(C)C)cc3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
• InChI: InChI=1S/C24H22N4O6S2/c1-13(2)15-6-8-16(9-7-15)22(30)34-18-10-5-14(12-19(18)33-3)11-17-20(25)28-23(26-21(17)29)35-27-24(28)36(4,31)32/h5-13,25H,1-4H3/b17-11-,25-20+
• InChIKey: LUDMSQQNSLFYAR-KUIYGWGWSA-N
• XLogP: 3.66
• TPSA: 138.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate?

The IUPAC name of [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate (CID 46251781) is [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate.

What is the SMILES notation for [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate?

The canonical SMILES for [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate is [H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(C(C)C)cc3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.

What is the InChIKey of [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate?

The InChIKey is LUDMSQQNSLFYAR-KUIYGWGWSA-N. The full InChI is InChI=1S/C24H22N4O6S2/c1-13(2)15-6-8-16(9-7-15)22(30)34-18-10-5-14(12-19(18)33-3)11-17-20(25)28-23(26-21(17)29)35-27-24(28)36(4,31)32/h5-13,25H,1-4H3/b17-11-,25-20+.

What are the key properties of [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate?

[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate has a molecular weight of 526.60 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 46251781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).