ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C29H24N4O4S — CID 5056243

About ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5056243) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 5056243
• Molecular Formula: C29H24N4O4S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.15
• IUPAC Name: ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(NC(C)=O)ccc21
• InChI: InChI=1S/C29H24N4O4S/c1-3-37-27(35)17-33-25-14-13-20(30-18(2)34)15-26(25)38-29(33)32-28(36)22-16-24(19-9-5-4-6-10-19)31-23-12-8-7-11-21(22)23/h4-16H,3,17H2,1-2H3,(H,30,34)/b32-29-
• InChIKey: YCLHVAHQROCCOR-OVXWJCGASA-N
• XLogP: 5.18
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 5056243) is ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(NC(C)=O)ccc21.

What is the InChIKey of ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is YCLHVAHQROCCOR-OVXWJCGASA-N. The full InChI is InChI=1S/C29H24N4O4S/c1-3-37-27(35)17-33-25-14-13-20(30-18(2)34)15-26(25)38-29(33)32-28(36)22-16-24(19-9-5-4-6-10-19)31-23-12-8-7-11-21(22)23/h4-16H,3,17H2,1-2H3,(H,30,34)/b32-29-.

What are the key properties of ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 524.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5056243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).