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

C30H30N4O5S3 — CID 4700933

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

ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 4700933) has the molecular formula C30H30N4O5S3 and a molecular weight of 622.79 g/mol. Its IUPAC name is ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
• PubChem CID: 4700933
• Molecular Formula: C30H30N4O5S3
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.14
• IUPAC Name: ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
• SMILES: C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCC(C(=O)OCC)CC3)c2)SC1=S
• InChI: InChI=1S/C30H30N4O5S3/c1-3-15-33-28(35)26(41-30(33)40)19-23-20-34(24-10-6-5-7-11-24)31-27(23)22-9-8-12-25(18-22)42(37,38)32-16-13-21(14-17-32)29(36)39-4-2/h3,5-12,18-21H,1,4,13-17H2,2H3
• InChIKey: IIOWZCHVRQSLBZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 101.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	4.89
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': 'isolated_alkene', '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-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 4700933) is ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-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-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is C=CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCC(C(=O)OCC)CC3)c2)SC1=S.

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

The InChIKey is IIOWZCHVRQSLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S3/c1-3-15-33-28(35)26(41-30(33)40)19-23-20-34(24-10-6-5-7-11-24)31-27(23)22-9-8-12-25(18-22)42(37,38)32-16-13-21(14-17-32)29(36)39-4-2/h3,5-12,18-21H,1,4,13-17H2,2H3.

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

ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 622.79 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4700933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).