2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C20H21NO3S3 — CID 59758960

About 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59758960) has the molecular formula C20H21NO3S3 and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 59758960
• Molecular Formula: C20H21NO3S3
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.07
• IUPAC Name: 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• SMILES: Cc1ccc(-c2ccc(OCCc3csc(SC(C)(C)C(=O)O)n3)cc2)s1
• InChI: InChI=1S/C20H21NO3S3/c1-13-4-9-17(26-13)14-5-7-16(8-6-14)24-11-10-15-12-25-19(21-15)27-20(2,3)18(22)23/h4-9,12H,10-11H2,1-3H3,(H,22,23)
• InChIKey: VSHMXJQBNNJUGQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59758960) is 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is Cc1ccc(-c2ccc(OCCc3csc(SC(C)(C)C(=O)O)n3)cc2)s1.

What is the InChIKey of 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The InChIKey is VSHMXJQBNNJUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S3/c1-13-4-9-17(26-13)14-5-7-16(8-6-14)24-11-10-15-12-25-19(21-15)27-20(2,3)18(22)23/h4-9,12H,10-11H2,1-3H3,(H,22,23).

What are the key properties of 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 419.59 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4-[2-[4-(5-methylthiophen-2-yl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59758960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).