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

C21H18N4O3S — CID 162654682

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

1-ethyl-4-hydroxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide (PubChem CID 162654682) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-4-hydroxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide
• PubChem CID: 162654682
• Molecular Formula: C21H18N4O3S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.11
• IUPAC Name: 1-ethyl-4-hydroxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide
• SMILES: CCn1c(=O)c(C(=O)Nc2nnc(-c3cccc(C)c3)s2)c(O)c2ccccc21
• InChI: InChI=1S/C21H18N4O3S/c1-3-25-15-10-5-4-9-14(15)17(26)16(20(25)28)18(27)22-21-24-23-19(29-21)13-8-6-7-12(2)11-13/h4-11,26H,3H2,1-2H3,(H,22,24,27)
• InChIKey: PAWHOEZKYYMWNI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-4-hydroxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide (CID 162654682) is 1-ethyl-4-hydroxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide.

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

The canonical SMILES for 1-ethyl-4-hydroxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide is CCn1c(=O)c(C(=O)Nc2nnc(-c3cccc(C)c3)s2)c(O)c2ccccc21.

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

The InChIKey is PAWHOEZKYYMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-3-25-15-10-5-4-9-14(15)17(26)16(20(25)28)18(27)22-21-24-23-19(29-21)13-8-6-7-12(2)11-13/h4-11,26H,3H2,1-2H3,(H,22,24,27).

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

1-ethyl-4-hydroxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-hydroxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 162654682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).