ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate

C23H26N2O5S2 — CID 71296717

About ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate

ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 71296717) has the molecular formula C23H26N2O5S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
• PubChem CID: 71296717
• Molecular Formula: C23H26N2O5S2
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.13
• IUPAC Name: ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
• SMILES: CCOC(=O)CC(NC(=O)CSc1nc2ccc(OCC)cc2s1)c1ccc(OC)cc1
• InChI: InChI=1S/C23H26N2O5S2/c1-4-29-17-10-11-18-20(12-17)32-23(25-18)31-14-21(26)24-19(13-22(27)30-5-2)15-6-8-16(28-3)9-7-15/h6-12,19H,4-5,13-14H2,1-3H3,(H,24,26)
• InChIKey: UWNLAFKEVHCJEB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?

The IUPAC name of ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (CID 71296717) is ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.

What is the SMILES notation for ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?

The canonical SMILES for ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)CSc1nc2ccc(OCC)cc2s1)c1ccc(OC)cc1.

What is the InChIKey of ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?

The InChIKey is UWNLAFKEVHCJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S2/c1-4-29-17-10-11-18-20(12-17)32-23(25-18)31-14-21(26)24-19(13-22(27)30-5-2)15-6-8-16(28-3)9-7-15/h6-12,19H,4-5,13-14H2,1-3H3,(H,24,26).

What are the key properties of ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?

ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 474.60 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 71296717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).