ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C26H22ClN3O5S2 — CID 3583432

About ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3583432) has the molecular formula C26H22ClN3O5S2 and a molecular weight of 556.07 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3583432
• Molecular Formula: C26H22ClN3O5S2
• Molecular Weight: 556.07 g/mol
• Exact Mass: 555.07
• IUPAC Name: ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C26H22ClN3O5S2/c1-2-35-24(31)16-29-22-12-9-19(27)15-23(22)36-26(29)28-25(32)18-7-10-20(11-8-18)37(33,34)30-14-13-17-5-3-4-6-21(17)30/h3-12,15H,2,13-14,16H2,1H3/b28-26-
• InChIKey: SUNWNZHMRMPWHU-SGEDCAFJSA-N
• XLogP: 4.41
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.07
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 3583432) is ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(Cl)ccc21.

What is the InChIKey of ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is SUNWNZHMRMPWHU-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H22ClN3O5S2/c1-2-35-24(31)16-29-22-12-9-19(27)15-23(22)36-26(29)28-25(32)18-7-10-20(11-8-18)37(33,34)30-14-13-17-5-3-4-6-21(17)30/h3-12,15H,2,13-14,16H2,1H3/b28-26-.

What are the key properties of ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 556.07 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3583432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).