2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O8S — CID 173240112

About 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173240112) has the molecular formula C23H29F6N3O8S and a molecular weight of 621.55 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 173240112
• Molecular Formula: C23H29F6N3O8S
• Molecular Weight: 621.55 g/mol
• Exact Mass: 621.16
• IUPAC Name: 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)c1c(CNCc2cscn2)[nH]c(C(=O)OC(C)(C)C)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N3O4S.2C2HF3O2/c1-6-13-15(17(23)25-7-2)14(9-20-8-12-10-27-11-21-12)22-16(13)18(24)26-19(3,4)5;2*3-2(4,5)1(6)7/h10-11,20,22H,6-9H2,1-5H3;2*(H,6,7)
• InChIKey: MYFZDYXUOVEYLW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 167.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) (CID 173240112) is 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)c1c(CNCc2cscn2)[nH]c(C(=O)OC(C)(C)C)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MYFZDYXUOVEYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S.2C2HF3O2/c1-6-13-15(17(23)25-7-2)14(9-20-8-12-10-27-11-21-12)22-16(13)18(24)26-19(3,4)5;2*3-2(4,5)1(6)7/h10-11,20,22H,6-9H2,1-5H3;2*(H,6,7).

What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid)?

2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 621.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(1,3-thiazol-4-ylmethylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173240112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).