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

C18H13F2N5O4S — CID 155809313

IUPACN-(2,4-difluorophenyl)-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)Nc1ccc(F)cc1F
InChIInChI=1S/C18H13F2N5O4S/c19-11-5-6-15(14(20)7-11)21-17(26)10-24-8-12(22-23-24)9-25-18(27)13-3-1-2-4-16(13)30(25,28)29/h1-8H,9-10H2,(H,21,26)
InChIKeyOVIJGCVVNBHMHY-UHFFFAOYSA-N
MW433.40 g/mol
LogP1.54
Rot. Bonds5

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

N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide (PubChem CID 155809313) has the molecular formula C18H13F2N5O4S and a molecular weight of 433.40 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide
PubChem CID155809313
Molecular FormulaC18H13F2N5O4S
Molecular Weight433.40 g/mol
Exact Mass433.07
IUPAC NameN-(2,4-difluorophenyl)-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)Nc1ccc(F)cc1F
InChIInChI=1S/C18H13F2N5O4S/c19-11-5-6-15(14(20)7-11)21-17(26)10-24-8-12(22-23-24)9-25-18(27)13-3-1-2-4-16(13)30(25,28)29/h1-8H,9-10H2,(H,21,26)
InChIKeyOVIJGCVVNBHMHY-UHFFFAOYSA-N
XLogP1.54
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide (CID 155809313) is N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-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)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
The InChIKey is OVIJGCVVNBHMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O4S/c19-11-5-6-15(14(20)7-11)21-17(26)10-24-8-12(22-23-24)9-25-18(27)13-3-1-2-4-16(13)30(25,28)29/h1-8H,9-10H2,(H,21,26).
What are the key properties of N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide has a molecular weight of 433.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide is sourced from PubChem (CID 155809313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).