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

C16H15F3N4O3S2 — CID 71660295

IUPACethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C16H15F3N4O3S2/c1-4-26-13(24)7(2)27-15-20-10-6-11(9(17)5-12(10)28-15)23-16(25)22(14(18)19)8(3)21-23/h5-7,14H,4H2,1-3H3
InChIKeyMLNCRMHCUGKDEY-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.53
Rot. Bonds6

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

ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate (PubChem CID 71660295) has the molecular formula C16H15F3N4O3S2 and a molecular weight of 432.45 g/mol. Its IUPAC name is ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
PubChem CID71660295
Molecular FormulaC16H15F3N4O3S2
Molecular Weight432.45 g/mol
Exact Mass432.05
IUPAC Nameethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIInChI=1S/C16H15F3N4O3S2/c1-4-26-13(24)7(2)27-15-20-10-6-11(9(17)5-12(10)28-15)23-16(25)22(14(18)19)8(3)21-23/h5-7,14H,4H2,1-3H3
InChIKeyMLNCRMHCUGKDEY-UHFFFAOYSA-N
XLogP3.53
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate (CID 71660295) is ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1.
What is the InChIKey of ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The InChIKey is MLNCRMHCUGKDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S2/c1-4-26-13(24)7(2)27-15-20-10-6-11(9(17)5-12(10)28-15)23-16(25)22(14(18)19)8(3)21-23/h5-7,14H,4H2,1-3H3.
What are the key properties of ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate has a molecular weight of 432.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 71660295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).