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

C22H17Cl2N3O4S2 — CID 4671390

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

4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4671390) has the molecular formula C22H17Cl2N3O4S2 and a molecular weight of 522.44 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 4671390
• Molecular Formula: C22H17Cl2N3O4S2
• Molecular Weight: 522.44 g/mol
• Exact Mass: 521.00
• IUPAC Name: 4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1c(NC=C(C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)sc(C(=O)OC)c1C
• InChI: InChI=1S/C22H17Cl2N3O4S2/c1-4-31-21(28)17-11(2)18(22(29)30-3)33-20(17)26-9-12(8-25)19-27-16(10-32-19)14-6-5-13(23)7-15(14)24/h5-7,9-10,26H,4H2,1-3H3
• InChIKey: OTTPVZLEBVSKIQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	6.43
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-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4671390) is 4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-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-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC=C(C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)sc(C(=O)OC)c1C.

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

The InChIKey is OTTPVZLEBVSKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4S2/c1-4-31-21(28)17-11(2)18(22(29)30-3)33-20(17)26-9-12(8-25)19-27-16(10-32-19)14-6-5-13(23)7-15(14)24/h5-7,9-10,26H,4H2,1-3H3.

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

4-O-ethyl 2-O-methyl 5-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 522.44 g/mol, XLogP of 6.43, 7 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-[[2-cyano-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4671390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).