N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide

C18H14FN5O4S — CID 155810850

IUPACN-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2C(=O)c3ccccc3S2(=O)=O)nn1)Nc1ccccc1F
InChIInChI=1S/C18H14FN5O4S/c19-14-6-2-3-7-15(14)20-17(25)11-23-9-12(21-22-23)10-24-18(26)13-5-1-4-8-16(13)29(24,27)28/h1-9H,10-11H2,(H,20,25)
InChIKeyBUVIAHAHNVRADQ-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.40
Rot. Bonds5

About N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide

N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide (PubChem CID 155810850) has the molecular formula C18H14FN5O4S and a molecular weight of 415.41 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide
PubChem CID155810850
Molecular FormulaC18H14FN5O4S
Molecular Weight415.41 g/mol
Exact Mass415.08
IUPAC NameN-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2C(=O)c3ccccc3S2(=O)=O)nn1)Nc1ccccc1F
InChIInChI=1S/C18H14FN5O4S/c19-14-6-2-3-7-15(14)20-17(25)11-23-9-12(21-22-23)10-24-18(26)13-5-1-4-8-16(13)29(24,27)28/h1-9H,10-11H2,(H,20,25)
InChIKeyBUVIAHAHNVRADQ-UHFFFAOYSA-N
XLogP1.40
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide (CID 155810850) is N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide is O=C(Cn1cc(CN2C(=O)c3ccccc3S2(=O)=O)nn1)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
The InChIKey is BUVIAHAHNVRADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O4S/c19-14-6-2-3-7-15(14)20-17(25)11-23-9-12(21-22-23)10-24-18(26)13-5-1-4-8-16(13)29(24,27)28/h1-9H,10-11H2,(H,20,25).
What are the key properties of N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide has a molecular weight of 415.41 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide is sourced from PubChem (CID 155810850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).