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

C22H17ClN4O6S2 — CID 56727233

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

[4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 56727233) has the molecular formula C22H17ClN4O6S2 and a molecular weight of 532.99 g/mol. Its IUPAC name is [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 56727233
• Molecular Formula: C22H17ClN4O6S2
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.03
• IUPAC Name: [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: [H]/N=C1C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
• InChI: InChI=1S/C22H17ClN4O6S2/c1-3-35(30,31)22-26-27-18(24)15(19(28)25-21(27)34-22)10-12-4-9-16(17(11-12)32-2)33-20(29)13-5-7-14(23)8-6-13/h4-11,24H,3H2,1-2H3/b15-10-,24-18-
• InChIKey: ZUYPECTXCBOGJK-WALHGOOASA-N
• XLogP: 3.58
• TPSA: 138.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	3.58
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)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 56727233) is [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate is [H]/N=C1C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.

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

The InChIKey is ZUYPECTXCBOGJK-WALHGOOASA-N. The full InChI is InChI=1S/C22H17ClN4O6S2/c1-3-35(30,31)22-26-27-18(24)15(19(28)25-21(27)34-22)10-12-4-9-16(17(11-12)32-2)33-20(29)13-5-7-14(23)8-6-13/h4-11,24H,3H2,1-2H3/b15-10-,24-18-.

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

[4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 532.99 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 56727233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).