11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C34H42N4O5S3 — CID 4700832

IUPAC11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c1
InChIInChI=1S/C34H42N4O5S3/c1-3-36(4-2)46(42,43)29-20-16-17-26(23-29)32-27(25-38(35-32)28-18-12-11-13-19-28)24-30-33(41)37(34(44)45-30)22-15-10-8-6-5-7-9-14-21-31(39)40/h11-13,16-20,23-25H,3-10,14-15,21-22H2,1-2H3,(H,39,40)
InChIKeyGASOWZMIUQKFAR-UHFFFAOYSA-N
MW682.93 g/mol
LogP7.37
Rot. Bonds18

About 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 4700832) has the molecular formula C34H42N4O5S3 and a molecular weight of 682.93 g/mol. Its IUPAC name is 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

Compound Name11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
PubChem CID4700832
Molecular FormulaC34H42N4O5S3
Molecular Weight682.93 g/mol
Exact Mass682.23
IUPAC Name11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c1
InChIInChI=1S/C34H42N4O5S3/c1-3-36(4-2)46(42,43)29-20-16-17-26(23-29)32-27(25-38(35-32)28-18-12-11-13-19-28)24-30-33(41)37(34(44)45-30)22-15-10-8-6-5-7-9-14-21-31(39)40/h11-13,16-20,23-25H,3-10,14-15,21-22H2,1-2H3,(H,39,40)
InChIKeyGASOWZMIUQKFAR-UHFFFAOYSA-N
XLogP7.37
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.93
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(5Z)-5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6193237
4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6238797
3-[4-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
CID 4700864
N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 4700673
6-[(5Z)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6193181
11-[(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6192616
3-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
CID 6193278
4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 4700720
4-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6193130
4-[(5Z)-5-[[3-[3-(azepan-1-ylsulfonyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6193538
6-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6184140
N,N-diethyl-3-[4-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 2002121

Frequently Asked Questions

What is the IUPAC name of 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?
The IUPAC name of 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 4700832) is 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.
What is the SMILES notation for 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?
The canonical SMILES for 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)c1.
What is the InChIKey of 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?
The InChIKey is GASOWZMIUQKFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5S3/c1-3-36(4-2)46(42,43)29-20-16-17-26(23-29)32-27(25-38(35-32)28-18-12-11-13-19-28)24-30-33(41)37(34(44)45-30)22-15-10-8-6-5-7-9-14-21-31(39)40/h11-13,16-20,23-25H,3-10,14-15,21-22H2,1-2H3,(H,39,40).
What are the key properties of 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?
11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 682.93 g/mol, XLogP of 7.37, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-[[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 4700832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).