N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C17H12F3N3O3S2 — CID 38135569

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1nc2ccccc2s1
InChIInChI=1S/C17H12F3N3O3S2/c18-17(19,20)10-5-6-14(12(7-10)23(25)26)27-9-15(24)21-8-16-22-11-3-1-2-4-13(11)28-16/h1-7H,8-9H2,(H,21,24)
InChIKeyWIYRUNJBCKBUCA-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.63
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 38135569) has the molecular formula C17H12F3N3O3S2 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID38135569
Molecular FormulaC17H12F3N3O3S2
Molecular Weight427.43 g/mol
Exact Mass427.03
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1nc2ccccc2s1
InChIInChI=1S/C17H12F3N3O3S2/c18-17(19,20)10-5-6-14(12(7-10)23(25)26)27-9-15(24)21-8-16-22-11-3-1-2-4-13(11)28-16/h1-7H,8-9H2,(H,21,24)
InChIKeyWIYRUNJBCKBUCA-UHFFFAOYSA-N
XLogP4.63
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 55329164
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644984
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55344925
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 38283926
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide
CID 18110615
N-(1,3-benzothiazol-2-ylmethyl)-2-propan-2-ylsulfanylacetamide
CID 31848340
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 35770177
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 38135569) is N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is WIYRUNJBCKBUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S2/c18-17(19,20)10-5-6-14(12(7-10)23(25)26)27-9-15(24)21-8-16-22-11-3-1-2-4-13(11)28-16/h1-7H,8-9H2,(H,21,24).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 427.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 38135569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).