ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate

C16H15FN4O4S — CID 42612387

IUPACethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(C(=O)CN2C(=O)CSC2c2ccc(F)cc2)n1
InChIInChI=1S/C16H15FN4O4S/c1-2-25-16(24)14-18-9-21(19-14)12(22)7-20-13(23)8-26-15(20)10-3-5-11(17)6-4-10/h3-6,9,15H,2,7-8H2,1H3
InChIKeyITKJODRARADKFF-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.51
Rot. Bonds5

About ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate

ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate (PubChem CID 42612387) has the molecular formula C16H15FN4O4S and a molecular weight of 378.39 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate
PubChem CID42612387
Molecular FormulaC16H15FN4O4S
Molecular Weight378.39 g/mol
Exact Mass378.08
IUPAC Nameethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(C(=O)CN2C(=O)CSC2c2ccc(F)cc2)n1
InChIInChI=1S/C16H15FN4O4S/c1-2-25-16(24)14-18-9-21(19-14)12(22)7-20-13(23)8-26-15(20)10-3-5-11(17)6-4-10/h3-6,9,15H,2,7-8H2,1H3
InChIKeyITKJODRARADKFF-UHFFFAOYSA-N
XLogP1.51
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[5-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]tetrazol-1-yl]acetate
CID 42612392
3-[(4-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-thiazolidin-4-one
CID 3669039
ethyl 2-acetamido-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 175170423
2-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 42814433
N-[(4-fluorophenyl)methyl]-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 42814453
methyl 4-[3-[(2,4-difluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 3399752
(2R)-3-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 876033
2-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 4788849
2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 42814442
1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-3-propan-2-ylurea
CID 42814572
2-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)acetamide
CID 10633556
2-(4-oxo-2-phenyl-(213C)1,3-thiazolidin-3-yl)acetamide
CID 10705033

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate (CID 42612387) is ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate is CCOC(=O)c1ncn(C(=O)CN2C(=O)CSC2c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is ITKJODRARADKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O4S/c1-2-25-16(24)14-18-9-21(19-14)12(22)7-20-13(23)8-26-15(20)10-3-5-11(17)6-4-10/h3-6,9,15H,2,7-8H2,1H3.
What are the key properties of ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate?
ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 42612387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).