3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid

C14H11F3N4O3S2 — CID 71660318

IUPAC3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1nn(-c2cc3nc(SCCC(=O)O)sc3cc2F)c(=O)n1C(F)F
InChIInChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(24)20(6)12(16)17)9-5-8-10(4-7(9)15)26-13(18-8)25-3-2-11(22)23/h4-5,12H,2-3H2,1H3,(H,22,23)
InChIKeyQWZASQBFOAIFBY-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.05
Rot. Bonds6

About 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid

3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 71660318) has the molecular formula C14H11F3N4O3S2 and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
PubChem CID71660318
Molecular FormulaC14H11F3N4O3S2
Molecular Weight404.40 g/mol
Exact Mass404.02
IUPAC Name3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1nn(-c2cc3nc(SCCC(=O)O)sc3cc2F)c(=O)n1C(F)F
InChIInChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(24)20(6)12(16)17)9-5-8-10(4-7(9)15)26-13(18-8)25-3-2-11(22)23/h4-5,12H,2-3H2,1H3,(H,22,23)
InChIKeyQWZASQBFOAIFBY-UHFFFAOYSA-N
XLogP3.05
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid (CID 71660318) is 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid is Cc1nn(-c2cc3nc(SCCC(=O)O)sc3cc2F)c(=O)n1C(F)F.
What is the InChIKey of 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is QWZASQBFOAIFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3S2/c1-6-19-21(14(24)20(6)12(16)17)9-5-8-10(4-7(9)15)26-13(18-8)25-3-2-11(22)23/h4-5,12H,2-3H2,1H3,(H,22,23).
What are the key properties of 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 404.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 71660318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).