1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide

C20H15N5O5S — CID 162673526

About 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide

1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide (PubChem CID 162673526) has the molecular formula C20H15N5O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide
• PubChem CID: 162673526
• Molecular Formula: C20H15N5O5S
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.08
• IUPAC Name: 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide
• SMILES: CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c(O)c2ccccc21
• InChI: InChI=1S/C20H15N5O5S/c1-2-24-14-6-4-3-5-13(14)16(26)15(19(24)28)17(27)21-20-23-22-18(31-20)11-7-9-12(10-8-11)25(29)30/h3-10,26H,2H2,1H3,(H,21,23,27)
• InChIKey: JSDXHNRCZRXJST-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 140.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide?

The IUPAC name of 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide (CID 162673526) is 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide.

What is the SMILES notation for 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide?

The canonical SMILES for 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide is CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c(O)c2ccccc21.

What is the InChIKey of 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide?

The InChIKey is JSDXHNRCZRXJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O5S/c1-2-24-14-6-4-3-5-13(14)16(26)15(19(24)28)17(27)21-20-23-22-18(31-20)11-7-9-12(10-8-11)25(29)30/h3-10,26H,2H2,1H3,(H,21,23,27).

What are the key properties of 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide?

1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide has a molecular weight of 437.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 162673526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).