ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

C29H30N4O5S3 — CID 4700924

About ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 4700924) has the molecular formula C29H30N4O5S3 and a molecular weight of 610.78 g/mol. Its IUPAC name is ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
• PubChem CID: 4700924
• Molecular Formula: C29H30N4O5S3
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.14
• IUPAC Name: ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)N(CC)C3=O)c2)CC1
• InChI: InChI=1S/C29H30N4O5S3/c1-3-32-27(34)25(40-29(32)39)18-22-19-33(23-10-6-5-7-11-23)30-26(22)21-9-8-12-24(17-21)41(36,37)31-15-13-20(14-16-31)28(35)38-4-2/h5-12,17-20H,3-4,13-16H2,1-2H3
• InChIKey: LLWCGYRSXQSCIG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 101.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 4700924) is ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)N(CC)C3=O)c2)CC1.

What is the InChIKey of ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The InChIKey is LLWCGYRSXQSCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S3/c1-3-32-27(34)25(40-29(32)39)18-22-19-33(23-10-6-5-7-11-23)30-26(22)21-9-8-12-24(17-21)41(36,37)31-15-13-20(14-16-31)28(35)38-4-2/h5-12,17-20H,3-4,13-16H2,1-2H3.

What are the key properties of ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 610.78 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4700924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).