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

C23H19ClN4O6S2 — CID 56727238

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

[2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate (PubChem CID 56727238) has the molecular formula C23H19ClN4O6S2 and a molecular weight of 547.01 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate
• PubChem CID: 56727238
• Molecular Formula: C23H19ClN4O6S2
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.04
• IUPAC Name: [2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate
• SMILES: [H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
• InChI: InChI=1S/C23H19ClN4O6S2/c1-4-36(31,32)23-27-28-19(25)15(20(29)26-22(28)35-23)9-13-10-16(24)18(17(11-13)33-3)34-21(30)14-7-5-12(2)6-8-14/h5-11,25H,4H2,1-3H3/b15-9-,25-19-
• InChIKey: UVYAZMBIMCYSRO-NJNWROQLSA-N
• XLogP: 3.89
• 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	547.01
LogP ≤ 5	3.89
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 [2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate?

The IUPAC name of [2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate (CID 56727238) is [2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate.

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

The canonical SMILES for [2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate is [H]/N=C1C(=C/c2cc(Cl)c(OC(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.

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

The InChIKey is UVYAZMBIMCYSRO-NJNWROQLSA-N. The full InChI is InChI=1S/C23H19ClN4O6S2/c1-4-36(31,32)23-27-28-19(25)15(20(29)26-22(28)35-23)9-13-10-16(24)18(17(11-13)33-3)34-21(30)14-7-5-12(2)6-8-14/h5-11,25H,4H2,1-3H3/b15-9-,25-19-.

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

[2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate has a molecular weight of 547.01 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 56727238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).