3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C15H11FN4O2S — CID 69138574

IUPAC3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(Cc2ccccc2F)n1)c1ncn[nH]1
InChIInChI=1S/C15H11FN4O2S/c16-10-4-2-1-3-9(10)5-14-19-11(7-23-14)12(21)6-13(22)15-17-8-18-20-15/h1-4,6-8,21H,5H2,(H,17,18,20)
InChIKeyADAZNQDBZUOOKS-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.77
Rot. Bonds5

About 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69138574) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
PubChem CID69138574
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Name3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(Cc2ccccc2F)n1)c1ncn[nH]1
InChIInChI=1S/C15H11FN4O2S/c16-10-4-2-1-3-9(10)5-14-19-11(7-23-14)12(21)6-13(22)15-17-8-18-20-15/h1-4,6-8,21H,5H2,(H,17,18,20)
InChIKeyADAZNQDBZUOOKS-UHFFFAOYSA-N
XLogP2.77
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140441
2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 97319342
5-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235215
3-hydroxy-3-[4-(pyridin-2-ylmethyl)furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138582
3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140827
3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138965
3-hydroxy-3-[2-(pyridin-4-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139014
2-[(2-fluorophenyl)methyl]-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-thiazole
CID 158458323
2-[(2-fluorophenyl)methyl]-N-(3-hydroxybutyl)-1,3-thiazole-4-carboxamide
CID 111433392
3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190688
1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166749
2-[(1H-1,2,4-triazole-5-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380836

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69138574) is 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1csc(Cc2ccccc2F)n1)c1ncn[nH]1.
What is the InChIKey of 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
The InChIKey is ADAZNQDBZUOOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c16-10-4-2-1-3-9(10)5-14-19-11(7-23-14)12(21)6-13(22)15-17-8-18-20-15/h1-4,6-8,21H,5H2,(H,17,18,20).
What are the key properties of 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?
3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 330.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).