3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid

C21H17FN2O2S — CID 18891642

IUPAC3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
SMILESCc1nc2ccc(-n3c(CCC(=O)O)ccc3-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C21H17FN2O2S/c1-13-23-18-9-6-17(12-20(18)27-13)24-16(8-11-21(25)26)7-10-19(24)14-2-4-15(22)5-3-14/h2-7,9-10,12H,8,11H2,1H3,(H,25,26)
InChIKeyYQEFOHRAJRWYCI-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.22
Rot. Bonds5

About 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid

3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid (PubChem CID 18891642) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
PubChem CID18891642
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
SMILESCc1nc2ccc(-n3c(CCC(=O)O)ccc3-c3ccc(F)cc3)cc2s1
InChIInChI=1S/C21H17FN2O2S/c1-13-23-18-9-6-17(12-20(18)27-13)24-16(8-11-21(25)26)7-10-19(24)14-2-4-15(22)5-3-14/h2-7,9-10,12H,8,11H2,1H3,(H,25,26)
InChIKeyYQEFOHRAJRWYCI-UHFFFAOYSA-N
XLogP5.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid (CID 18891642) is 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid is Cc1nc2ccc(-n3c(CCC(=O)O)ccc3-c3ccc(F)cc3)cc2s1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid?
The InChIKey is YQEFOHRAJRWYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c1-13-23-18-9-6-17(12-20(18)27-13)24-16(8-11-21(25)26)7-10-19(24)14-2-4-15(22)5-3-14/h2-7,9-10,12H,8,11H2,1H3,(H,25,26).
What are the key properties of 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid?
3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid has a molecular weight of 380.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 18891642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).