1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide

C26H21N3O3S — CID 54680308

About 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide

1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide (PubChem CID 54680308) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide
• PubChem CID: 54680308
• Molecular Formula: C26H21N3O3S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.13
• IUPAC Name: 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide
• SMILES: CCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21
• InChI: InChI=1S/C26H21N3O3S/c1-3-29-20-7-5-4-6-18(20)23(30)22(26(29)32)24(31)27-17-11-9-16(10-12-17)25-28-19-13-8-15(2)14-21(19)33-25/h4-14,30H,3H2,1-2H3,(H,27,31)
• InChIKey: UWTITABITXKKKR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide?

The IUPAC name of 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide (CID 54680308) is 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide.

What is the SMILES notation for 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide?

The canonical SMILES for 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide is CCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21.

What is the InChIKey of 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide?

The InChIKey is UWTITABITXKKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-3-29-20-7-5-4-6-18(20)23(30)22(26(29)32)24(31)27-17-11-9-16(10-12-17)25-28-19-13-8-15(2)14-21(19)33-25/h4-14,30H,3H2,1-2H3,(H,27,31).

What are the key properties of 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide?

1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-hydroxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54680308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).