(2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

C21H20N2O4S — CID 90930678

About (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

(2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (PubChem CID 90930678) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
• PubChem CID: 90930678
• Molecular Formula: C21H20N2O4S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.11
• IUPAC Name: (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
• SMILES: Cc1nc(C(=O)c2cccn2CC=Cc2cccc(O[C@@H](C)C(=O)O)c2)cs1
• InChI: InChI=1S/C21H20N2O4S/c1-14(21(25)26)27-17-8-3-6-16(12-17)7-4-10-23-11-5-9-19(23)20(24)18-13-28-15(2)22-18/h3-9,11-14H,10H2,1-2H3,(H,25,26)/t14-/m0/s1
• InChIKey: DSHMKVDGXYUQOG-AWEZNQCLSA-N
• XLogP: 4.05
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (CID 90930678) is (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is Cc1nc(C(=O)c2cccn2CC=Cc2cccc(O[C@@H](C)C(=O)O)c2)cs1.

What is the InChIKey of (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

The InChIKey is DSHMKVDGXYUQOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14(21(25)26)27-17-8-3-6-16(12-17)7-4-10-23-11-5-9-19(23)20(24)18-13-28-15(2)22-18/h3-9,11-14H,10H2,1-2H3,(H,25,26)/t14-/m0/s1.

What are the key properties of (2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

(2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.05, 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-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 90930678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).