N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide

C19H14FN5O3S2 — CID 44827457

IUPACN-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc3sc(SCC(=O)Nc4ccccc4F)nn3c2=O)cc1
InChIInChI=1S/C19H14FN5O3S2/c1-28-12-8-6-11(7-9-12)16-17(27)25-18(23-22-16)30-19(24-25)29-10-15(26)21-14-5-3-2-4-13(14)20/h2-9H,10H2,1H3,(H,21,26)
InChIKeyVZBOSHMGAXXQDS-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.09
Rot. Bonds6

About N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide (PubChem CID 44827457) has the molecular formula C19H14FN5O3S2 and a molecular weight of 443.49 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide
PubChem CID44827457
Molecular FormulaC19H14FN5O3S2
Molecular Weight443.49 g/mol
Exact Mass443.05
IUPAC NameN-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc3sc(SCC(=O)Nc4ccccc4F)nn3c2=O)cc1
InChIInChI=1S/C19H14FN5O3S2/c1-28-12-8-6-11(7-9-12)16-17(27)25-18(23-22-16)30-19(24-25)29-10-15(26)21-14-5-3-2-4-13(14)20/h2-9H,10H2,1H3,(H,21,26)
InChIKeyVZBOSHMGAXXQDS-UHFFFAOYSA-N
XLogP3.09
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]thiophene-2-carboxamide;N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 159521024
N-(2,5-dimethoxyphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 24891906
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 43981281
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 4987567
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042704
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
CID 4150286
N-(2-fluorophenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53034617
7-(3-aminopropyl)-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554843
N-(2-fluorophenyl)-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804477
N-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 46264094
N-(3-fluoro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126177113

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide (CID 44827457) is N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide is COc1ccc(-c2nnc3sc(SCC(=O)Nc4ccccc4F)nn3c2=O)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide?
The InChIKey is VZBOSHMGAXXQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O3S2/c1-28-12-8-6-11(7-9-12)16-17(27)25-18(23-22-16)30-19(24-25)29-10-15(26)21-14-5-3-2-4-13(14)20/h2-9H,10H2,1H3,(H,21,26).
What are the key properties of N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide has a molecular weight of 443.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 44827457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).