2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

C14H12F3N3O4S — CID 55518316

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)oc1C
InChIInChI=1S/C14H12F3N3O4S/c1-7-8(2)24-13(18-7)25-6-12(21)19-11-4-3-9(20(22)23)5-10(11)14(15,16)17/h3-5H,6H2,1-2H3,(H,19,21)
InChIKeyKTUNJHVVGLWCKH-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.95
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 55518316) has the molecular formula C14H12F3N3O4S and a molecular weight of 375.33 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID55518316
Molecular FormulaC14H12F3N3O4S
Molecular Weight375.33 g/mol
Exact Mass375.05
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)oc1C
InChIInChI=1S/C14H12F3N3O4S/c1-7-8(2)24-13(18-7)25-6-12(21)19-11-4-3-9(20(22)23)5-10(11)14(15,16)17/h3-5H,6H2,1-2H3,(H,19,21)
InChIKeyKTUNJHVVGLWCKH-UHFFFAOYSA-N
XLogP3.95
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (CID 55518316) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KTUNJHVVGLWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4S/c1-7-8(2)24-13(18-7)25-6-12(21)19-11-4-3-9(20(22)23)5-10(11)14(15,16)17/h3-5H,6H2,1-2H3,(H,19,21).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 375.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 55518316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).