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

C28H23N3O4S2 — CID 2041427

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

4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2041427) has the molecular formula C28H23N3O4S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 2041427
• Molecular Formula: C28H23N3O4S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.11
• IUPAC Name: 4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(N/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)sc(C(=O)OC)c1C
• InChI: InChI=1S/C28H23N3O4S2/c1-4-35-27(32)23-17(2)24(28(33)34-3)37-26(23)30-15-21(14-29)25-31-22(16-36-25)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,15-16,30H,4H2,1-3H3/b21-15-
• InChIKey: QVXAVEDDJOTMAT-QNGOZBTKSA-N
• XLogP: 6.79
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	6.79
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 4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2041427) is 4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for 4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(N/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)sc(C(=O)OC)c1C.

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

The InChIKey is QVXAVEDDJOTMAT-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H23N3O4S2/c1-4-35-27(32)23-17(2)24(28(33)34-3)37-26(23)30-15-21(14-29)25-31-22(16-36-25)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,15-16,30H,4H2,1-3H3/b21-15-.

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

4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 529.64 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-methyl 5-[[(Z)-2-cyano-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2041427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).