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

C23H22N2O3S — CID 18891652

IUPAC3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCCc1nc2ccc(-n3c(CCC(=O)O)ccc3-c3ccc(OC)cc3)cc2s1
InChIInChI=1S/C23H22N2O3S/c1-3-22-24-19-11-6-17(14-21(19)29-22)25-16(8-13-23(26)27)7-12-20(25)15-4-9-18(28-2)10-5-15/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,26,27)
InChIKeyAIULCDSBYPTJMK-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.34
Rot. Bonds7

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

3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 18891652) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID18891652
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCCc1nc2ccc(-n3c(CCC(=O)O)ccc3-c3ccc(OC)cc3)cc2s1
InChIInChI=1S/C23H22N2O3S/c1-3-22-24-19-11-6-17(14-21(19)29-22)25-16(8-13-23(26)27)7-12-20(25)15-4-9-18(28-2)10-5-15/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,26,27)
InChIKeyAIULCDSBYPTJMK-UHFFFAOYSA-N
XLogP5.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 18891652) is 3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is CCc1nc2ccc(-n3c(CCC(=O)O)ccc3-c3ccc(OC)cc3)cc2s1.
What is the InChIKey of 3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is AIULCDSBYPTJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-3-22-24-19-11-6-17(14-21(19)29-22)25-16(8-13-23(26)27)7-12-20(25)15-4-9-18(28-2)10-5-15/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,26,27).
What are the key properties of 3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 406.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 18891652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).