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

C35H34N4O5S3 — CID 4700938

IUPACethyl 1-[3-[4-[[4-oxo-3-(1-phenylethyl)-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(C(C)c4ccccc4)C3=O)c2)CC1
InChIInChI=1S/C35H34N4O5S3/c1-3-44-34(41)26-17-19-37(20-18-26)47(42,43)30-16-10-13-27(21-30)32-28(23-38(36-32)29-14-8-5-9-15-29)22-31-33(40)39(35(45)46-31)24(2)25-11-6-4-7-12-25/h4-16,21-24,26H,3,17-20H2,1-2H3
InChIKeyUUEWENOUSRISRH-UHFFFAOYSA-N
MW686.88 g/mol
LogP6.47
Rot. Bonds9

About 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

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 (PubChem CID 4700938) has the molecular formula C35H34N4O5S3 and a molecular weight of 686.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 1-[3-[4-[[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID4700938
Molecular FormulaC35H34N4O5S3
Molecular Weight686.88 g/mol
Exact Mass686.17
IUPAC Nameethyl 1-[3-[4-[[4-oxo-3-(1-phenylethyl)-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(C(C)c4ccccc4)C3=O)c2)CC1
InChIInChI=1S/C35H34N4O5S3/c1-3-44-34(41)26-17-19-37(20-18-26)47(42,43)30-16-10-13-27(21-30)32-28(23-38(36-32)29-14-8-5-9-15-29)22-31-33(40)39(35(45)46-31)24(2)25-11-6-4-7-12-25/h4-16,21-24,26H,3,17-20H2,1-2H3
InChIKeyUUEWENOUSRISRH-UHFFFAOYSA-N
XLogP6.47
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

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
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-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-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 6193385
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-[[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
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
(5Z)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6193166
(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2008393
(5Z)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18806571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)N(C(C)c4ccccc4)C3=O)c2)CC1.
What is the InChIKey of 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?
The InChIKey is UUEWENOUSRISRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O5S3/c1-3-44-34(41)26-17-19-37(20-18-26)47(42,43)30-16-10-13-27(21-30)32-28(23-38(36-32)29-14-8-5-9-15-29)22-31-33(40)39(35(45)46-31)24(2)25-11-6-4-7-12-25/h4-16,21-24,26H,3,17-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 686.88 g/mol, XLogP of 6.47, 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-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4700938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).