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

C23H16ClNO3S — CID 6518634

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

(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid (PubChem CID 6518634) has the molecular formula C23H16ClNO3S and a molecular weight of 421.91 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid.

Molecular Properties

• Compound Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid
• PubChem CID: 6518634
• Molecular Formula: C23H16ClNO3S
• Molecular Weight: 421.91 g/mol
• Exact Mass: 421.05
• IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid
• SMILES: O=C(O)C/C(=C\c1cccc(Oc2ccc(Cl)cc2)c1)c1nc2ccccc2s1
• InChI: InChI=1S/C23H16ClNO3S/c24-17-8-10-18(11-9-17)28-19-5-3-4-15(13-19)12-16(14-22(26)27)23-25-20-6-1-2-7-21(20)29-23/h1-13H,14H2,(H,26,27)/b16-12+
• InChIKey: MNEVNDWMLGHQKV-FOWTUZBSSA-N
• XLogP: 6.76
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.91
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid (CID 6518634) is (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid.

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

The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid is O=C(O)C/C(=C\c1cccc(Oc2ccc(Cl)cc2)c1)c1nc2ccccc2s1.

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

The InChIKey is MNEVNDWMLGHQKV-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H16ClNO3S/c24-17-8-10-18(11-9-17)28-19-5-3-4-15(13-19)12-16(14-22(26)27)23-25-20-6-1-2-7-21(20)29-23/h1-13H,14H2,(H,26,27)/b16-12+.

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

(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid has a molecular weight of 421.91 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid is sourced from PubChem (CID 6518634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).