N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide

C22H15F5N2O4S — CID 168876101

IUPACN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(OC(F)(F)F)cc2)C1=O)N[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C22H15F5N2O4S/c23-15-6-3-12(8-16(15)24)14-9-17(14)28-19(30)10-29-20(31)18(34-21(29)32)7-11-1-4-13(5-2-11)33-22(25,26)27/h1-8,14,17H,9-10H2,(H,28,30)/b18-7-/t14-,17+/m0/s1
InChIKeyARMWIRANXITVBY-DUWDARIISA-N
MW498.43 g/mol
LogP4.57
Rot. Bonds6

About N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide

N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 168876101) has the molecular formula C22H15F5N2O4S and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID168876101
Molecular FormulaC22H15F5N2O4S
Molecular Weight498.43 g/mol
Exact Mass498.07
IUPAC NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C\c2ccc(OC(F)(F)F)cc2)C1=O)N[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C22H15F5N2O4S/c23-15-6-3-12(8-16(15)24)14-9-17(14)28-19(30)10-29-20(31)18(34-21(29)32)7-11-1-4-13(5-2-11)33-22(25,26)27/h1-8,14,17H,9-10H2,(H,28,30)/b18-7-/t14-,17+/m0/s1
InChIKeyARMWIRANXITVBY-DUWDARIISA-N
XLogP4.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
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-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 168876101) is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C\c2ccc(OC(F)(F)F)cc2)C1=O)N[C@@H]1C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is ARMWIRANXITVBY-DUWDARIISA-N. The full InChI is InChI=1S/C22H15F5N2O4S/c23-15-6-3-12(8-16(15)24)14-9-17(14)28-19(30)10-29-20(31)18(34-21(29)32)7-11-1-4-13(5-2-11)33-22(25,26)27/h1-8,14,17H,9-10H2,(H,28,30)/b18-7-/t14-,17+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 498.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 168876101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).