N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C19H12ClF3N2O4S — CID 162648642

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H12ClF3N2O4S/c20-11-3-6-14(13(8-11)19(21,22)23)24-16(26)9-29-12-4-1-10(2-5-12)7-15-17(27)25-18(28)30-15/h1-8H,9H2,(H,24,26)(H,25,27,28)/b15-7-
InChIKeyXZPIQAVCCCMXMJ-CHHVJCJISA-N
MW456.83 g/mol
LogP4.70
Rot. Bonds5

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 162648642) has the molecular formula C19H12ClF3N2O4S and a molecular weight of 456.83 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID162648642
Molecular FormulaC19H12ClF3N2O4S
Molecular Weight456.83 g/mol
Exact Mass456.02
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H12ClF3N2O4S/c20-11-3-6-14(13(8-11)19(21,22)23)24-16(26)9-29-12-4-1-10(2-5-12)7-15-17(27)25-18(28)30-15/h1-8H,9H2,(H,24,26)(H,25,27,28)/b15-7-
InChIKeyXZPIQAVCCCMXMJ-CHHVJCJISA-N
XLogP4.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.83
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N1-(4-chlorophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 2744126
2-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 2151850
2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16634142
N-(2,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 162660927
N-(4-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634139
2-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 1416734
2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 16634141
N-(2,6-dichlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 17078609
(Z)-N-(3-Chlorophenyl)-2-(4-((2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)acetamide
CID 18808443
(Z)-N-(3,4-Difluorophenyl)-2-(4-((2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)acetamide
CID 52937413
N-(3-chlorophenyl)-2-[4-[(Z)-[3-[3-(dimethylamino)-2-methylpropyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 118731316
N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 118731320

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 162648642) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is XZPIQAVCCCMXMJ-CHHVJCJISA-N. The full InChI is InChI=1S/C19H12ClF3N2O4S/c20-11-3-6-14(13(8-11)19(21,22)23)24-16(26)9-29-12-4-1-10(2-5-12)7-15-17(27)25-18(28)30-15/h1-8H,9H2,(H,24,26)(H,25,27,28)/b15-7-.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 456.83 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 162648642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).