2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

C18H12F3N3O3S — CID 1113548

IUPAC2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)12-5-3-4-11(8-12)9-13-10-22-17(28-13)23-16(25)14-6-1-2-7-15(14)24(26)27/h1-8,10H,9H2,(H,22,23,25)
InChIKeyLXDHVQNCFRAIGN-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.91
Rot. Bonds5

About 2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide

2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 1113548) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID1113548
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC Name2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)12-5-3-4-11(8-12)9-13-10-22-17(28-13)23-16(25)14-6-1-2-7-15(14)24(26)27/h1-8,10H,9H2,(H,22,23,25)
InChIKeyLXDHVQNCFRAIGN-UHFFFAOYSA-N
XLogP4.91
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (CID 1113548) is 2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is LXDHVQNCFRAIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c19-18(20,21)12-5-3-4-11(8-12)9-13-10-22-17(28-13)23-16(25)14-6-1-2-7-15(14)24(26)27/h1-8,10H,9H2,(H,22,23,25).
What are the key properties of 2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 407.37 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 1113548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).