N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide

C13H10F3N3O2S — CID 2746372

IUPACN-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide
SMILESCc1nc(/C(N)=N/C(=O)c2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C13H10F3N3O2S/c1-7-18-10(6-22-7)11(17)19-12(20)8-2-4-9(5-3-8)21-13(14,15)16/h2-6H,1H3,(H2,17,19,20)
InChIKeyBZPNKIOZHSQLNC-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.90
Rot. Bonds3

About N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide

N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide (PubChem CID 2746372) has the molecular formula C13H10F3N3O2S and a molecular weight of 329.30 g/mol. Its IUPAC name is N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide
PubChem CID2746372
Molecular FormulaC13H10F3N3O2S
Molecular Weight329.30 g/mol
Exact Mass329.04
IUPAC NameN-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide
SMILESCc1nc(/C(N)=N/C(=O)c2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C13H10F3N3O2S/c1-7-18-10(6-22-7)11(17)19-12(20)8-2-4-9(5-3-8)21-13(14,15)16/h2-6H,1H3,(H2,17,19,20)
InChIKeyBZPNKIOZHSQLNC-UHFFFAOYSA-N
XLogP2.90
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide (CID 2746372) is N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide is Cc1nc(/C(N)=N/C(=O)c2ccc(OC(F)(F)F)cc2)cs1.
What is the InChIKey of N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide?
The InChIKey is BZPNKIOZHSQLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S/c1-7-18-10(6-22-7)11(17)19-12(20)8-2-4-9(5-3-8)21-13(14,15)16/h2-6H,1H3,(H2,17,19,20).
What are the key properties of N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide?
N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide has a molecular weight of 329.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 2746372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).