2-[[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 71660319

IUPAC2-[[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(SC(C)C(=O)O)sc3cc2F)c(=O)n1C(F)F
InChIInChI=1S/C14H11F3N4O3S2/c1-5(11(22)23)25-13-18-8-4-9(7(15)3-10(8)26-13)21-14(24)20(12(16)17)6(2)19-21/h3-5,12H,1-2H3,(H,22,23)
InChIKeyOAWQIZBRGAPTIT-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.05
Rot. Bonds5

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

2-[[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 71660319) has the molecular formula C14H11F3N4O3S2 and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-[[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 Name2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
PubChem CID71660319
Molecular FormulaC14H11F3N4O3S2
Molecular Weight404.40 g/mol
Exact Mass404.02
IUPAC Name2-[[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(SC(C)C(=O)O)sc3cc2F)c(=O)n1C(F)F
InChIInChI=1S/C14H11F3N4O3S2/c1-5(11(22)23)25-13-18-8-4-9(7(15)3-10(8)26-13)21-14(24)20(12(16)17)6(2)19-21/h3-5,12H,1-2H3,(H,22,23)
InChIKeyOAWQIZBRGAPTIT-UHFFFAOYSA-N
XLogP3.05
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
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 2-[[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 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid (CID 71660319) is 2-[[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 2-[[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 2-[[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(SC(C)C(=O)O)sc3cc2F)c(=O)n1C(F)F.
What is the InChIKey of 2-[[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 OAWQIZBRGAPTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3S2/c1-5(11(22)23)25-13-18-8-4-9(7(15)3-10(8)26-13)21-14(24)20(12(16)17)6(2)19-21/h3-5,12H,1-2H3,(H,22,23).
What are the key properties of 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid?
2-[[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, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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 71660319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).