ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C27H24N2O6S — CID 41092091

About ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41092091) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41092091
• Molecular Formula: C27H24N2O6S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.14
• IUPAC Name: ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C27H24N2O6S/c1-4-35-24(30)16-29-20-14-21(33-2)22(34-3)15-23(20)36-27(29)28-26(32)19-12-10-18(11-13-19)25(31)17-8-6-5-7-9-17/h5-15H,4,16H2,1-3H3/b28-27-
• InChIKey: YGBPJTYEKKIUII-DQSJHHFOSA-N
• XLogP: 4.26
• TPSA: 96.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 41092091) is ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is YGBPJTYEKKIUII-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-4-35-24(30)16-29-20-14-21(33-2)22(34-3)15-23(20)36-27(29)28-26(32)19-12-10-18(11-13-19)25(31)17-8-6-5-7-9-17/h5-15H,4,16H2,1-3H3/b28-27-.

What are the key properties of ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 504.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-benzoylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41092091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).