2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid

C20H18N2O3S2 — CID 73050992

About 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid

2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 73050992) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 73050992
• Molecular Formula: C20H18N2O3S2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.08
• IUPAC Name: 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
• SMILES: CC(C)CCOc1ccc(-c2nc(-c3cccs3)c(C(=O)O)s2)cc1C#N
• InChI: InChI=1S/C20H18N2O3S2/c1-12(2)7-8-25-15-6-5-13(10-14(15)11-21)19-22-17(16-4-3-9-26-16)18(27-19)20(23)24/h3-6,9-10,12H,7-8H2,1-2H3,(H,23,24)
• InChIKey: RHPIOLTYZBBGFO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 83.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid (CID 73050992) is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)CCOc1ccc(-c2nc(-c3cccs3)c(C(=O)O)s2)cc1C#N.

What is the InChIKey of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid?

The InChIKey is RHPIOLTYZBBGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c1-12(2)7-8-25-15-6-5-13(10-14(15)11-21)19-22-17(16-4-3-9-26-16)18(27-19)20(23)24/h3-6,9-10,12H,7-8H2,1-2H3,(H,23,24).

What are the key properties of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid?

2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 398.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 73050992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).