3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid

C23H25NO4S — CID 3963879

About 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid (PubChem CID 3963879) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
• PubChem CID: 3963879
• Molecular Formula: C23H25NO4S
• Molecular Weight: 411.52 g/mol
• Exact Mass: 411.15
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid
• SMILES: COc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)ccc1OCCC(C)C
• InChI: InChI=1S/C23H25NO4S/c1-15(2)10-11-28-19-9-8-16(13-20(19)27-3)12-17(14-22(25)26)23-24-18-6-4-5-7-21(18)29-23/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,25,26)
• InChIKey: WCJUVWQWGRHTGE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.52
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid (CID 3963879) is 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid is COc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)ccc1OCCC(C)C.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid?

The InChIKey is WCJUVWQWGRHTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-15(2)10-11-28-19-9-8-16(13-20(19)27-3)12-17(14-22(25)26)23-24-18-6-4-5-7-21(18)29-23/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,25,26).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid?

3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid has a molecular weight of 411.52 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]but-3-enoic acid is sourced from PubChem (CID 3963879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).