2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide

C19H17F2N5O3S — CID 118960814

IUPAC2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide
SMILESO=C(CN1C(=O)SC(=C2CCC(F)(F)CC2)C1=O)Nc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C19H17F2N5O3S/c20-19(21)7-5-11(6-8-19)15-17(28)26(18(29)30-15)9-14(27)24-13-3-1-12(2-4-13)16-22-10-23-25-16/h1-4,10H,5-9H2,(H,24,27)(H,22,23,25)
InChIKeyPWHIKSYFXVLKEQ-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.57
Rot. Bonds4

About 2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide

2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide (PubChem CID 118960814) has the molecular formula C19H17F2N5O3S and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide
PubChem CID118960814
Molecular FormulaC19H17F2N5O3S
Molecular Weight433.44 g/mol
Exact Mass433.10
IUPAC Name2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide
SMILESO=C(CN1C(=O)SC(=C2CCC(F)(F)CC2)C1=O)Nc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C19H17F2N5O3S/c20-19(21)7-5-11(6-8-19)15-17(28)26(18(29)30-15)9-14(27)24-13-3-1-12(2-4-13)16-22-10-23-25-16/h1-4,10H,5-9H2,(H,24,27)(H,22,23,25)
InChIKeyPWHIKSYFXVLKEQ-UHFFFAOYSA-N
XLogP3.57
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-cyclohexylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-fluorophenyl)acetamide
CID 8010344
N-(4-aminosulfanylphenyl)-2-[5-(4,4-dichlorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 145048853
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-[4-(1H-1,2,4-triazol-5-yl)anilino]ethanol
CID 61360816
2-(2,4-dioxoimidazolidin-1-yl)-N-[4-fluoro-3-(1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 136545421
2-[(5E)-2,4-dioxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 1232368
5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
CID 56786334
N-(4-fluorophenyl)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1228063
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 16631973
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-methylphenyl)-2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2170797

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The IUPAC name of 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) is 2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide is O=C(CN1C(=O)SC(=C2CCC(F)(F)CC2)C1=O)Nc1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of 2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide?
The InChIKey is PWHIKSYFXVLKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3S/c20-19(21)7-5-11(6-8-19)15-17(28)26(18(29)30-15)9-14(27)24-13-3-1-12(2-4-13)16-22-10-23-25-16/h1-4,10H,5-9H2,(H,24,27)(H,22,23,25).
What are the key properties of 2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide?
2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide has a molecular weight of 433.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 118960814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).