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

C31H32N4O7S4 — CID 4700943

IUPACethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c2)CC1
InChIInChI=1S/C31H32N4O7S4/c1-2-42-30(37)21-11-14-33(15-12-21)46(40,41)26-10-6-7-22(17-26)28-23(19-34(32-28)24-8-4-3-5-9-24)18-27-29(36)35(31(43)44-27)25-13-16-45(38,39)20-25/h3-10,17-19,21,25H,2,11-16,20H2,1H3
InChIKeyZMCILXQJSPAHIZ-UHFFFAOYSA-N
MW700.89 g/mol
LogP3.89
Rot. Bonds8

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

ethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 4700943) has the molecular formula C31H32N4O7S4 and a molecular weight of 700.89 g/mol. Its IUPAC name is ethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID4700943
Molecular FormulaC31H32N4O7S4
Molecular Weight700.89 g/mol
Exact Mass700.12
IUPAC Nameethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c2)CC1
InChIInChI=1S/C31H32N4O7S4/c1-2-42-30(37)21-11-14-33(15-12-21)46(40,41)26-10-6-7-22(17-26)28-23(19-34(32-28)24-8-4-3-5-9-24)18-27-29(36)35(31(43)44-27)25-13-16-45(38,39)20-25/h3-10,17-19,21,25H,2,11-16,20H2,1H3
InChIKeyZMCILXQJSPAHIZ-UHFFFAOYSA-N
XLogP3.89
TPSA135.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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

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Related Compounds

ethyl 1-[3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 6193385
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
ethyl 1-[3-[4-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700930
3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 4700946
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
ethyl 1-[3-[4-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700938
ethyl 1-[5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 4701168
ethyl 1-[3-[4-[(Z)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 6193373
ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 4700606
3-(1,1-dioxothiolan-3-yl)-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5261521
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44725982
3-[4-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
CID 6193320

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-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-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate (CID 4700943) is ethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-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-(1,1-dioxothiolan-3-yl)-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-(1,1-dioxothiolan-3-yl)-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(C4CCS(=O)(=O)C4)C3=O)c2)CC1.
What is the InChIKey of ethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is ZMCILXQJSPAHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O7S4/c1-2-42-30(37)21-11-14-33(15-12-21)46(40,41)26-10-6-7-22(17-26)28-23(19-34(32-28)24-8-4-3-5-9-24)18-27-29(36)35(31(43)44-27)25-13-16-45(38,39)20-25/h3-10,17-19,21,25H,2,11-16,20H2,1H3.
What are the key properties of ethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 700.89 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4700943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).