ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate

C22H27N5O6S — CID 168623746

About ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate

ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate (PubChem CID 168623746) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
• PubChem CID: 168623746
• Molecular Formula: C22H27N5O6S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.17
• IUPAC Name: ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2N2CCC(C(=O)OCC)CC2)n1
• InChI: InChI=1S/C22H27N5O6S/c1-3-32-20(28)12-17-14-34-22(24-17)25-23-13-16-11-18(27(30)31)5-6-19(16)26-9-7-15(8-10-26)21(29)33-4-2/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,24,25)
• InChIKey: IYQMANGVWMGZRD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 136.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate (CID 168623746) is ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate is CCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2N2CCC(C(=O)OCC)CC2)n1.

What is the InChIKey of ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate?

The InChIKey is IYQMANGVWMGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-3-32-20(28)12-17-14-34-22(24-17)25-23-13-16-11-18(27(30)31)5-6-19(16)26-9-7-15(8-10-26)21(29)33-4-2/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,24,25).

What are the key properties of ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate?

ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate is sourced from PubChem (CID 168623746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).