2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide

C18H17ClN4O5S2 — CID 118960678

IUPAC2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESN#CC1(Cl)CCC(=C2SC(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)CC1
InChIInChI=1S/C18H17ClN4O5S2/c19-18(10-20)7-5-11(6-8-18)15-16(25)23(17(26)29-15)9-14(24)22-12-1-3-13(4-2-12)30(21,27)28/h1-4H,5-9H2,(H,22,24)(H2,21,27,28)/b15-11-
InChIKeyZNGLHVUTYUXIJI-PTNGSMBKSA-N
MW468.94 g/mol
LogP2.30
Rot. Bonds4

About 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide

2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 118960678) has the molecular formula C18H17ClN4O5S2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID118960678
Molecular FormulaC18H17ClN4O5S2
Molecular Weight468.94 g/mol
Exact Mass468.03
IUPAC Name2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
SMILESN#CC1(Cl)CCC(=C2SC(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)CC1
InChIInChI=1S/C18H17ClN4O5S2/c19-18(10-20)7-5-11(6-8-18)15-16(25)23(17(26)29-15)9-14(24)22-12-1-3-13(4-2-12)30(21,27)28/h1-4H,5-9H2,(H,22,24)(H2,21,27,28)/b15-11-
InChIKeyZNGLHVUTYUXIJI-PTNGSMBKSA-N
XLogP2.30
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-chloro-4-isocyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 171431832
N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 145048853
2-(5-cyclohexylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-fluorophenyl)acetamide
CID 8010344
2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 118960814
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16632228
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 4220996
2-(azepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 732235
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 4029983
2-[4-(4-cyanophenyl)piperidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 140779018
2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16632921
2-[(3E)-5-bromo-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 50741410
2-[(4Z)-4-[(4-nitrophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16963563

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide (CID 118960678) is 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide is N#CC1(Cl)CCC(=C2SC(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)CC1.
What is the InChIKey of 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is ZNGLHVUTYUXIJI-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17ClN4O5S2/c19-18(10-20)7-5-11(6-8-18)15-16(25)23(17(26)29-15)9-14(24)22-12-1-3-13(4-2-12)30(21,27)28/h1-4H,5-9H2,(H,22,24)(H2,21,27,28)/b15-11-.
What are the key properties of 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide?
2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 468.94 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 118960678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).