4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

C11H7F3N4O4S — CID 1315022

IUPAC4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O4S/c1-22-7-3-2-5(4-6(7)18(20)21)8(19)15-10-17-16-9(23-10)11(12,13)14/h2-4H,1H3,(H,15,17,19)
InChIKeyJKCDGDLTCBHBDD-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.73
Rot. Bonds4

About 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1315022) has the molecular formula C11H7F3N4O4S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1315022
Molecular FormulaC11H7F3N4O4S
Molecular Weight348.26 g/mol
Exact Mass348.01
IUPAC Name4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N4O4S/c1-22-7-3-2-5(4-6(7)18(20)21)8(19)15-10-17-16-9(23-10)11(12,13)14/h2-4H,1H3,(H,15,17,19)
InChIKeyJKCDGDLTCBHBDD-UHFFFAOYSA-N
XLogP2.73
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1315022) is 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JKCDGDLTCBHBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O4S/c1-22-7-3-2-5(4-6(7)18(20)21)8(19)15-10-17-16-9(23-10)11(12,13)14/h2-4H,1H3,(H,15,17,19).
What are the key properties of 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 348.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1315022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).