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

C18H12F2N2O4S — CID 52937413

IUPACN-(3,4-difluorophenyl)-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(F)c(F)c1
InChIInChI=1S/C18H12F2N2O4S/c19-13-6-3-11(8-14(13)20)21-16(23)9-26-12-4-1-10(2-5-12)7-15-17(24)22-18(25)27-15/h1-8H,9H2,(H,21,23)(H,22,24,25)/b15-7-
InChIKeyHZIIRXYRFKZXAC-CHHVJCJISA-N
MW390.37 g/mol
LogP3.31
Rot. Bonds5

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

N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 52937413) has the molecular formula C18H12F2N2O4S and a molecular weight of 390.37 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID52937413
Molecular FormulaC18H12F2N2O4S
Molecular Weight390.37 g/mol
Exact Mass390.05
IUPAC NameN-(3,4-difluorophenyl)-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(F)c(F)c1
InChIInChI=1S/C18H12F2N2O4S/c19-13-6-3-11(8-14(13)20)21-16(23)9-26-12-4-1-10(2-5-12)7-15-17(24)22-18(25)27-15/h1-8H,9H2,(H,21,23)(H,22,24,25)/b15-7-
InChIKeyHZIIRXYRFKZXAC-CHHVJCJISA-N
XLogP3.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 52937413) is N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-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(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is HZIIRXYRFKZXAC-CHHVJCJISA-N. The full InChI is InChI=1S/C18H12F2N2O4S/c19-13-6-3-11(8-14(13)20)21-16(23)9-26-12-4-1-10(2-5-12)7-15-17(24)22-18(25)27-15/h1-8H,9H2,(H,21,23)(H,22,24,25)/b15-7-.
What are the key properties of N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 390.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 52937413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).