3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid

C21H14FNO3S — CID 4065751

IUPAC3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid
SMILESO=C(O)CC(=Cc1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C21H14FNO3S/c22-15-7-5-13(6-8-15)18-10-9-16(26-18)11-14(12-20(24)25)21-23-17-3-1-2-4-19(17)27-21/h1-11H,12H2,(H,24,25)
InChIKeyGTUBYPRLFFPSES-UHFFFAOYSA-N
MW379.41 g/mol
LogP5.71
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid (PubChem CID 4065751) has the molecular formula C21H14FNO3S and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid
PubChem CID4065751
Molecular FormulaC21H14FNO3S
Molecular Weight379.41 g/mol
Exact Mass379.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid
SMILESO=C(O)CC(=Cc1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C21H14FNO3S/c22-15-7-5-13(6-8-15)18-10-9-16(26-18)11-14(12-20(24)25)21-23-17-3-1-2-4-19(17)27-21/h1-11H,12H2,(H,24,25)
InChIKeyGTUBYPRLFFPSES-UHFFFAOYSA-N
XLogP5.71
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid (CID 4065751) is 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid is O=C(O)CC(=Cc1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid?
The InChIKey is GTUBYPRLFFPSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO3S/c22-15-7-5-13(6-8-15)18-10-9-16(26-18)11-14(12-20(24)25)21-23-17-3-1-2-4-19(17)27-21/h1-11H,12H2,(H,24,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid has a molecular weight of 379.41 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid is sourced from PubChem (CID 4065751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).