(2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one

C26H25ClN2O2S2 — CID 158689045

IUPAC(2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one
SMILESCCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2\SC(=S)CC2=O)cc1
InChIInChI=1S/C26H25ClN2O2S2/c1-2-3-4-5-14-31-22-12-6-18(7-13-22)26-19(15-24-23(30)16-25(32)33-24)17-29(28-26)21-10-8-20(27)9-11-21/h6-13,15,17H,2-5,14,16H2,1H3/b24-15-
InChIKeyIGCNETFMNIWGNR-IWIPYMOSSA-N
MW497.09 g/mol
LogP7.53
Rot. Bonds9

About (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one

(2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one (PubChem CID 158689045) has the molecular formula C26H25ClN2O2S2 and a molecular weight of 497.09 g/mol. Its IUPAC name is (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one.

Molecular Properties

Compound Name(2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one
PubChem CID158689045
Molecular FormulaC26H25ClN2O2S2
Molecular Weight497.09 g/mol
Exact Mass496.10
IUPAC Name(2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one
SMILESCCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2\SC(=S)CC2=O)cc1
InChIInChI=1S/C26H25ClN2O2S2/c1-2-3-4-5-14-31-22-12-6-18(7-13-22)26-19(15-24-23(30)16-25(32)33-24)17-29(28-26)21-10-8-20(27)9-11-21/h6-13,15,17H,2-5,14,16H2,1H3/b24-15-
InChIKeyIGCNETFMNIWGNR-IWIPYMOSSA-N
XLogP7.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.09
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-heptyl-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372707
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269159
3-butyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4249281
(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
CID 154601009
(E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
CID 154601050
5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3854737
(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18806325
5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4073163
5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 4993478
5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3671893
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4250574

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one?
The IUPAC name of (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one (CID 158689045) is (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one.
What is the SMILES notation for (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one?
The canonical SMILES for (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one is CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C2\SC(=S)CC2=O)cc1.
What is the InChIKey of (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one?
The InChIKey is IGCNETFMNIWGNR-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H25ClN2O2S2/c1-2-3-4-5-14-31-22-12-6-18(7-13-22)26-19(15-24-23(30)16-25(32)33-24)17-29(28-26)21-10-8-20(27)9-11-21/h6-13,15,17H,2-5,14,16H2,1H3/b24-15-.
What are the key properties of (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one?
(2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one has a molecular weight of 497.09 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one is sourced from PubChem (CID 158689045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).