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

C24H21FN4O6S2 — CID 56727309

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

[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate (PubChem CID 56727309) has the molecular formula C24H21FN4O6S2 and a molecular weight of 544.59 g/mol. Its IUPAC name is [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
• PubChem CID: 56727309
• Molecular Formula: C24H21FN4O6S2
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.09
• IUPAC Name: [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
• SMILES: [H]/N=C1C(=C/c2ccc(OC(=O)c3ccccc3F)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1
• InChI: InChI=1S/C24H21FN4O6S2/c1-13(2)12-37(32,33)24-28-29-20(26)16(21(30)27-23(29)36-24)10-14-8-9-18(19(11-14)34-3)35-22(31)15-6-4-5-7-17(15)25/h4-11,13,26H,12H2,1-3H3/b16-10-,26-20-
• InChIKey: NQUWSQHNEMYPRX-GTCMKCKBSA-N
• XLogP: 3.70
• TPSA: 138.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.70
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'}

Frequently Asked Questions

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

The IUPAC name of [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate (CID 56727309) is [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate.

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

The canonical SMILES for [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate is [H]/N=C1C(=C/c2ccc(OC(=O)c3ccccc3F)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1.

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

The InChIKey is NQUWSQHNEMYPRX-GTCMKCKBSA-N. The full InChI is InChI=1S/C24H21FN4O6S2/c1-13(2)12-37(32,33)24-28-29-20(26)16(21(30)27-23(29)36-24)10-14-8-9-18(19(11-14)34-3)35-22(31)15-6-4-5-7-17(15)25/h4-11,13,26H,12H2,1-3H3/b16-10-,26-20-.

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

[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 544.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 56727309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).