ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C23H26N2O6S2 — CID 41148895

About ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41148895) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41148895
• Molecular Formula: C23H26N2O6S2
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.12
• IUPAC Name: ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C23H26N2O6S2/c1-5-30-17-9-12-19-20(13-17)32-23(25(19)14-21(26)31-6-2)24-22(27)16-7-10-18(11-8-16)33(28,29)15(3)4/h7-13,15H,5-6,14H2,1-4H3/b24-23-
• InChIKey: GMUHXJJTVRRLIQ-VHXPQNKSSA-N
• XLogP: 3.59
• TPSA: 104.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41148895) is ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(OCC)ccc21.

What is the InChIKey of ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is GMUHXJJTVRRLIQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-5-30-17-9-12-19-20(13-17)32-23(25(19)14-21(26)31-6-2)24-22(27)16-7-10-18(11-8-16)33(28,29)15(3)4/h7-13,15H,5-6,14H2,1-4H3/b24-23-.

What are the key properties of ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 490.60 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41148895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).