methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C28H25N3O7S2 — CID 4558993

About methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4558993) has the molecular formula C28H25N3O7S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4558993
• Molecular Formula: C28H25N3O7S2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.11
• IUPAC Name: methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C28H25N3O7S2/c1-3-38-25(32)17-30-23-13-10-20(27(34)37-2)16-24(23)39-28(30)29-26(33)19-8-11-21(12-9-19)40(35,36)31-15-14-18-6-4-5-7-22(18)31/h4-13,16H,3,14-15,17H2,1-2H3/b29-28-
• InChIKey: FJKCTEXOXPWMKY-ZIADKAODSA-N
• XLogP: 3.55
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 4558993) is methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is FJKCTEXOXPWMKY-ZIADKAODSA-N. The full InChI is InChI=1S/C28H25N3O7S2/c1-3-38-25(32)17-30-23-13-10-20(27(34)37-2)16-24(23)39-28(30)29-26(33)19-8-11-21(12-9-19)40(35,36)31-15-14-18-6-4-5-7-22(18)31/h4-13,16H,3,14-15,17H2,1-2H3/b29-28-.

What are the key properties of methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 579.66 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4558993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).