2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C12H10F3N3O3S2 — CID 9454453

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N3O3S2/c13-12(14,15)7-1-2-8(9(5-7)18(20)21)17-10(19)6-23-11-16-3-4-22-11/h1-2,5H,3-4,6H2,(H,17,19)
InChIKeyMTDMYLWSDLZHNN-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.39
Rot. Bonds4

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 9454453) has the molecular formula C12H10F3N3O3S2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID9454453
Molecular FormulaC12H10F3N3O3S2
Molecular Weight365.36 g/mol
Exact Mass365.01
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N3O3S2/c13-12(14,15)7-1-2-8(9(5-7)18(20)21)17-10(19)6-23-11-16-3-4-22-11/h1-2,5H,3-4,6H2,(H,17,19)
InChIKeyMTDMYLWSDLZHNN-UHFFFAOYSA-N
XLogP3.39
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.39
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

N-[2-nitro-4-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78914569
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 60575278
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 35770177
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-propoxyphenyl)acetamide
CID 30725586
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962250
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55661369

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 9454453) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is O=C(CSC1=NCCS1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MTDMYLWSDLZHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S2/c13-12(14,15)7-1-2-8(9(5-7)18(20)21)17-10(19)6-23-11-16-3-4-22-11/h1-2,5H,3-4,6H2,(H,17,19).
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 365.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9454453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).