4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

C19H12ClN7O5S — CID 53296199

About 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296199) has the molecular formula C19H12ClN7O5S and a molecular weight of 485.87 g/mol. Its IUPAC name is 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53296199
• Molecular Formula: C19H12ClN7O5S
• Molecular Weight: 485.87 g/mol
• Exact Mass: 485.03
• IUPAC Name: 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: C[n+]1noc([O-])c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1C#N
• InChI: InChI=1S/C19H12ClN7O5S/c1-27-15(19(31)32-26-27)14-10(5-21)16(23)25-17(11(14)6-22)33-7-13(28)24-8-2-3-12(20)9(4-8)18(29)30/h2-4H,7H2,1H3,(H4-,23,24,25,26,28,29,30,31)
• InChIKey: IZBXPVPEYGRWFN-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 205.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.87
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296199) is 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1C#N.

What is the InChIKey of 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is IZBXPVPEYGRWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN7O5S/c1-27-15(19(31)32-26-27)14-10(5-21)16(23)25-17(11(14)6-22)33-7-13(28)24-8-2-3-12(20)9(4-8)18(29)30/h2-4H,7H2,1H3,(H4-,23,24,25,26,28,29,30,31).

What are the key properties of 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 485.87 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).