ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

C18H18F3N3O4S2 — CID 24818111

IUPACethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C18H18F3N3O4S2/c1-3-28-14(26)6-10-8-29-18(23-10)30-9(2)17(27)22-7-13(25)24-12-5-4-11(19)15(20)16(12)21/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyWVRXDMORQKPICT-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.90
Rot. Bonds9

About ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 24818111) has the molecular formula C18H18F3N3O4S2 and a molecular weight of 461.49 g/mol. Its IUPAC name is ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID24818111
Molecular FormulaC18H18F3N3O4S2
Molecular Weight461.49 g/mol
Exact Mass461.07
IUPAC Nameethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C18H18F3N3O4S2/c1-3-28-14(26)6-10-8-29-18(23-10)30-9(2)17(27)22-7-13(25)24-12-5-4-11(19)15(20)16(12)21/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyWVRXDMORQKPICT-UHFFFAOYSA-N
XLogP2.90
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 24818111) is ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SC(C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is WVRXDMORQKPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S2/c1-3-28-14(26)6-10-8-29-18(23-10)30-9(2)17(27)22-7-13(25)24-12-5-4-11(19)15(20)16(12)21/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,27)(H,24,25).
What are the key properties of ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 461.49 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 24818111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).