2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

C28H22FN3O4S2 — CID 44614804

About 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 44614804) has the molecular formula C28H22FN3O4S2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 44614804
• Molecular Formula: C28H22FN3O4S2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)sc(C(=O)OCc2ccccc2)c1C
• InChI: InChI=1S/C28H22FN3O4S2/c1-3-35-27(33)23-17(2)24(28(34)36-15-18-7-5-4-6-8-18)38-26(23)31-14-20(13-30)25-32-22(16-37-25)19-9-11-21(29)12-10-19/h4-12,14,16,31H,3,15H2,1-2H3/b20-14-
• InChIKey: HDRRCKCVFGSGIU-ZHZULCJRSA-N
• XLogP: 6.83
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 44614804) is 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)sc(C(=O)OCc2ccccc2)c1C.

What is the InChIKey of 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is HDRRCKCVFGSGIU-ZHZULCJRSA-N. The full InChI is InChI=1S/C28H22FN3O4S2/c1-3-35-27(33)23-17(2)24(28(34)36-15-18-7-5-4-6-8-18)38-26(23)31-14-20(13-30)25-32-22(16-37-25)19-9-11-21(29)12-10-19/h4-12,14,16,31H,3,15H2,1-2H3/b20-14-.

What are the key properties of 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?

2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 547.63 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 4-O-ethyl 5-[[(Z)-2-cyano-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 44614804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).