(2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid

C22H20N2O3S2 — CID 59096763

IUPAC(2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCSc2nc3ccccc3s2)cc1)n1cccc1
InChIInChI=1S/C22H20N2O3S2/c25-21(26)19(24-11-3-4-12-24)15-16-7-9-17(10-8-16)27-13-14-28-22-23-18-5-1-2-6-20(18)29-22/h1-12,19H,13-15H2,(H,25,26)/t19-/m0/s1
InChIKeyVCFPQLHOIOFLPQ-IBGZPJMESA-N
MW424.55 g/mol
LogP5.14
Rot. Bonds9

About (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid

(2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid (PubChem CID 59096763) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
PubChem CID59096763
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name(2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCSc2nc3ccccc3s2)cc1)n1cccc1
InChIInChI=1S/C22H20N2O3S2/c25-21(26)19(24-11-3-4-12-24)15-16-7-9-17(10-8-16)27-13-14-28-22-23-18-5-1-2-6-20(18)29-22/h1-12,19H,13-15H2,(H,25,26)/t19-/m0/s1
InChIKeyVCFPQLHOIOFLPQ-IBGZPJMESA-N
XLogP5.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?
The IUPAC name of (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid (CID 59096763) is (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid is O=C(O)[C@H](Cc1ccc(OCCSc2nc3ccccc3s2)cc1)n1cccc1.
What is the InChIKey of (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?
The InChIKey is VCFPQLHOIOFLPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N2O3S2/c25-21(26)19(24-11-3-4-12-24)15-16-7-9-17(10-8-16)27-13-14-28-22-23-18-5-1-2-6-20(18)29-22/h1-12,19H,13-15H2,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?
(2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 424.55 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 59096763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).