2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate

C34H36N4O4S2 — CID 167569047

About 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate

2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate (PubChem CID 167569047) has the molecular formula C34H36N4O4S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
• PubChem CID: 167569047
• Molecular Formula: C34H36N4O4S2
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.22
• IUPAC Name: 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
• SMILES: CC(C)(C)c1ccc(-c2nc3[nH]c(C(=O)O)cc3s2)cc1.CCOC(=O)c1cc2sc(-c3ccc(C(C)(C)C)cc3)nc2[nH]1
• InChI: InChI=1S/C18H20N2O2S.C16H16N2O2S/c1-5-22-17(21)13-10-14-15(19-13)20-16(23-14)11-6-8-12(9-7-11)18(2,3)4;1-16(2,3)10-6-4-9(5-7-10)14-18-13-12(21-14)8-11(17-13)15(19)20/h6-10,19H,5H2,1-4H3;4-8,17H,1-3H3,(H,19,20)
• InChIKey: FQUAGXUPESTMLG-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?

The IUPAC name of 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate (CID 167569047) is 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate.

What is the SMILES notation for 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?

The canonical SMILES for 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate is CC(C)(C)c1ccc(-c2nc3[nH]c(C(=O)O)cc3s2)cc1.CCOC(=O)c1cc2sc(-c3ccc(C(C)(C)C)cc3)nc2[nH]1.

What is the InChIKey of 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?

The InChIKey is FQUAGXUPESTMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S.C16H16N2O2S/c1-5-22-17(21)13-10-14-15(19-13)20-16(23-14)11-6-8-12(9-7-11)18(2,3)4;1-16(2,3)10-6-4-9(5-7-10)14-18-13-12(21-14)8-11(17-13)15(19)20/h6-10,19H,5H2,1-4H3;4-8,17H,1-3H3,(H,19,20).

What are the key properties of 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate?

2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate has a molecular weight of 628.82 g/mol, XLogP of 9.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid;ethyl 2-(4-tert-butylphenyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 167569047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).