3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide

C16H11F4N3O2S — CID 46230358

IUPAC3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide
SMILESCn1/c(=N/NC(=O)c2cccc(F)c2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C16H11F4N3O2S/c1-23-12-6-5-11(25-16(18,19)20)8-13(12)26-15(23)22-21-14(24)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,21,24)/b22-15-
InChIKeyLLKUTDWMTVLVHZ-JCMHNJIXSA-N
MW385.34 g/mol
LogP3.52
Rot. Bonds3

About 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide

3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide (PubChem CID 46230358) has the molecular formula C16H11F4N3O2S and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide
PubChem CID46230358
Molecular FormulaC16H11F4N3O2S
Molecular Weight385.34 g/mol
Exact Mass385.05
IUPAC Name3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide
SMILESCn1/c(=N/NC(=O)c2cccc(F)c2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C16H11F4N3O2S/c1-23-12-6-5-11(25-16(18,19)20)8-13(12)26-15(23)22-21-14(24)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,21,24)/b22-15-
InChIKeyLLKUTDWMTVLVHZ-JCMHNJIXSA-N
XLogP3.52
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide?
The IUPAC name of 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide (CID 46230358) is 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide.
What is the SMILES notation for 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide?
The canonical SMILES for 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide is Cn1/c(=N/NC(=O)c2cccc(F)c2)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide?
The InChIKey is LLKUTDWMTVLVHZ-JCMHNJIXSA-N. The full InChI is InChI=1S/C16H11F4N3O2S/c1-23-12-6-5-11(25-16(18,19)20)8-13(12)26-15(23)22-21-14(24)9-3-2-4-10(17)7-9/h2-8H,1H3,(H,21,24)/b22-15-.
What are the key properties of 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide?
3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide has a molecular weight of 385.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide is sourced from PubChem (CID 46230358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).