ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

C27H25N3O6S2 — CID 43941920

About ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941920) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941920
• Molecular Formula: C27H25N3O6S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.12
• IUPAC Name: ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cccc(OC)c21
• InChI: InChI=1S/C27H25N3O6S2/c1-3-36-24(31)17-29-25-22(35-2)9-6-10-23(25)37-27(29)28-26(32)19-11-13-20(14-12-19)38(33,34)30-16-15-18-7-4-5-8-21(18)30/h4-14H,3,15-17H2,1-2H3/b28-27-
• InChIKey: FFRCTVIHCBZVLZ-DQSJHHFOSA-N
• XLogP: 3.77
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate (CID 43941920) is ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cccc(OC)c21.

What is the InChIKey of ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FFRCTVIHCBZVLZ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c1-3-36-24(31)17-29-25-22(35-2)9-6-10-23(25)37-27(29)28-26(32)19-11-13-20(14-12-19)38(33,34)30-16-15-18-7-4-5-8-21(18)30/h4-14H,3,15-17H2,1-2H3/b28-27-.

What are the key properties of ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 551.65 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).