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

C21H18N2O2S — CID 18891643

IUPAC3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCc1nc2ccc(-n3c(CCC(=O)O)ccc3-c3ccccc3)cc2s1
InChIInChI=1S/C21H18N2O2S/c1-14-22-18-10-7-17(13-20(18)26-14)23-16(9-12-21(24)25)8-11-19(23)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H,24,25)
InChIKeyNHNLBDPRCVAMTJ-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.08
Rot. Bonds5

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

3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 18891643) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID18891643
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCc1nc2ccc(-n3c(CCC(=O)O)ccc3-c3ccccc3)cc2s1
InChIInChI=1S/C21H18N2O2S/c1-14-22-18-10-7-17(13-20(18)26-14)23-16(9-12-21(24)25)8-11-19(23)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H,24,25)
InChIKeyNHNLBDPRCVAMTJ-UHFFFAOYSA-N
XLogP5.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.08
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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Related Compounds

3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
CID 18891642
3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 18891652
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-phenylpyrrol-2-yl]propanoic acid
CID 1016317
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[1-(3-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1316261
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[1-(3-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid
CID 1316795
3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
CID 3936123
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 4135491

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid (CID 18891643) is 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid is Cc1nc2ccc(-n3c(CCC(=O)O)ccc3-c3ccccc3)cc2s1.
What is the InChIKey of 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is NHNLBDPRCVAMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-22-18-10-7-17(13-20(18)26-14)23-16(9-12-21(24)25)8-11-19(23)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H,24,25).
What are the key properties of 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 362.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 18891643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).