(2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

C24H20N2O4S — CID 91617281

About (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

(2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (PubChem CID 91617281) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
• PubChem CID: 91617281
• Molecular Formula: C24H20N2O4S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.11
• IUPAC Name: (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
• SMILES: C[C@H](Oc1cccc(C=CCn2cccc2C(=O)c2ccc3scnc3c2)c1)C(=O)O
• InChI: InChI=1S/C24H20N2O4S/c1-16(24(28)29)30-19-7-2-5-17(13-19)6-3-11-26-12-4-8-21(26)23(27)18-9-10-22-20(14-18)25-15-31-22/h2-10,12-16H,11H2,1H3,(H,28,29)/t16-/m0/s1
• InChIKey: PETTUSUUEGEPPP-INIZCTEOSA-N
• XLogP: 4.89
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (CID 91617281) is (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is C[C@H](Oc1cccc(C=CCn2cccc2C(=O)c2ccc3scnc3c2)c1)C(=O)O.

What is the InChIKey of (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

The InChIKey is PETTUSUUEGEPPP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-16(24(28)29)30-19-7-2-5-17(13-19)6-3-11-26-12-4-8-21(26)23(27)18-9-10-22-20(14-18)25-15-31-22/h2-10,12-16H,11H2,1H3,(H,28,29)/t16-/m0/s1.

What are the key properties of (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

(2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 91617281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).