N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C17H17Cl2N3O3S2 — CID 145048853

IUPACN-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESNSc1ccc(NC(=O)CN2C(=O)SC(=C3CCC(Cl)(Cl)CC3)C2=O)cc1
InChIInChI=1S/C17H17Cl2N3O3S2/c18-17(19)7-5-10(6-8-17)14-15(24)22(16(25)26-14)9-13(23)21-11-1-3-12(27-20)4-2-11/h1-4H,5-9,20H2,(H,21,23)
InChIKeyYSFMBJVTZRXNIQ-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.29
Rot. Bonds4

About N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 145048853) has the molecular formula C17H17Cl2N3O3S2 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID145048853
Molecular FormulaC17H17Cl2N3O3S2
Molecular Weight446.38 g/mol
Exact Mass445.01
IUPAC NameN-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESNSc1ccc(NC(=O)CN2C(=O)SC(=C3CCC(Cl)(Cl)CC3)C2=O)cc1
InChIInChI=1S/C17H17Cl2N3O3S2/c18-17(19)7-5-10(6-8-17)14-15(24)22(16(25)26-14)9-13(23)21-11-1-3-12(27-20)4-2-11/h1-4H,5-9,20H2,(H,21,23)
InChIKeyYSFMBJVTZRXNIQ-UHFFFAOYSA-N
XLogP4.29
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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
2-[5-(4-chloro-4-cyanocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 118960678
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
4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 78298711
N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126084816
2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
CID 78298712
N-(4-chlorophenyl)-2-[(5Z)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126028766
N-(4-methylphenyl)-2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2170797
4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126170163
2-[5-[1-(2-chlorobenzoyl)piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-ethylacetamide
CID 87811975
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7757122

Frequently Asked Questions

What is the IUPAC name of N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 145048853) is N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is NSc1ccc(NC(=O)CN2C(=O)SC(=C3CCC(Cl)(Cl)CC3)C2=O)cc1.
What is the InChIKey of N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is YSFMBJVTZRXNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3S2/c18-17(19)7-5-10(6-8-17)14-15(24)22(16(25)26-14)9-13(23)21-11-1-3-12(27-20)4-2-11/h1-4H,5-9,20H2,(H,21,23).
What are the key properties of N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 446.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 145048853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).