2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid

C21H14FNO3S2 — CID 18272711

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid (PubChem CID 18272711) has the molecular formula C21H14FNO3S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid
• PubChem CID: 18272711
• Molecular Formula: C21H14FNO3S2
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.04
• IUPAC Name: 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid
• SMILES: O=C(O)CS/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2s1
• InChI: InChI=1S/C21H14FNO3S2/c22-14-7-5-13(6-8-14)17-10-9-15(26-17)11-19(27-12-20(24)25)21-23-16-3-1-2-4-18(16)28-21/h1-11H,12H2,(H,24,25)/b19-11-
• InChIKey: GDCAHSHRJHSDPX-ODLFYWEKSA-N
• XLogP: 6.01
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid?

The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid (CID 18272711) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid.

What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid?

The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid is O=C(O)CS/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2s1.

What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid?

The InChIKey is GDCAHSHRJHSDPX-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H14FNO3S2/c22-14-7-5-13(6-8-14)17-10-9-15(26-17)11-19(27-12-20(24)25)21-23-16-3-1-2-4-18(16)28-21/h1-11H,12H2,(H,24,25)/b19-11-.

What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid?

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid has a molecular weight of 411.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid is sourced from PubChem (CID 18272711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).