2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide

C20H16F3N5O2S2 — CID 39805195

IUPAC2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C20H16F3N5O2S2/c1-12-2-4-13(5-3-12)28-11-24-27-19(28)31-9-17(29)26-18-25-15-7-6-14(8-16(15)32-18)30-10-20(21,22)23/h2-8,11H,9-10H2,1H3,(H,25,26,29)
InChIKeyJEWVHWJBORQQRL-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.86
Rot. Bonds7

About 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide

2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 39805195) has the molecular formula C20H16F3N5O2S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
PubChem CID39805195
Molecular FormulaC20H16F3N5O2S2
Molecular Weight479.51 g/mol
Exact Mass479.07
IUPAC Name2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)cc1
InChIInChI=1S/C20H16F3N5O2S2/c1-12-2-4-13(5-3-12)28-11-24-27-19(28)31-9-17(29)26-18-25-15-7-6-14(8-16(15)32-18)30-10-20(21,22)23/h2-8,11H,9-10H2,1H3,(H,25,26,29)
InChIKeyJEWVHWJBORQQRL-UHFFFAOYSA-N
XLogP4.86
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787341
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 86979210
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537709
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 33168582
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 52583702
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[1-(4-methylphenyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3169054
2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3189982
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
N-(2,5-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164584
N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 86942115
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895314

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 39805195) is 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is JEWVHWJBORQQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S2/c1-12-2-4-13(5-3-12)28-11-24-27-19(28)31-9-17(29)26-18-25-15-7-6-14(8-16(15)32-18)30-10-20(21,22)23/h2-8,11H,9-10H2,1H3,(H,25,26,29).
What are the key properties of 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide?
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 479.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 39805195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).