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

C16H13F2N3O2S — CID 6906451

IUPAC3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
SMILESCn1/c(=N/NC(=O)c2cccc(OC(F)F)c2)sc2ccccc21
InChIInChI=1S/C16H13F2N3O2S/c1-21-12-7-2-3-8-13(12)24-16(21)20-19-14(22)10-5-4-6-11(9-10)23-15(17)18/h2-9,15H,1H3,(H,19,22)/b20-16-
InChIKeyVFKBJGYCPDYLFX-SILNSSARSA-N
MW349.36 g/mol
LogP3.09
Rot. Bonds4

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

3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide (PubChem CID 6906451) has the molecular formula C16H13F2N3O2S and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
PubChem CID6906451
Molecular FormulaC16H13F2N3O2S
Molecular Weight349.36 g/mol
Exact Mass349.07
IUPAC Name3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
SMILESCn1/c(=N/NC(=O)c2cccc(OC(F)F)c2)sc2ccccc21
InChIInChI=1S/C16H13F2N3O2S/c1-21-12-7-2-3-8-13(12)24-16(21)20-19-14(22)10-5-4-6-11(9-10)23-15(17)18/h2-9,15H,1H3,(H,19,22)/b20-16-
InChIKeyVFKBJGYCPDYLFX-SILNSSARSA-N
XLogP3.09
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.09
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-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The IUPAC name of 3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide (CID 6906451) is 3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide is Cn1/c(=N/NC(=O)c2cccc(OC(F)F)c2)sc2ccccc21.
What is the InChIKey of 3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
The InChIKey is VFKBJGYCPDYLFX-SILNSSARSA-N. The full InChI is InChI=1S/C16H13F2N3O2S/c1-21-12-7-2-3-8-13(12)24-16(21)20-19-14(22)10-5-4-6-11(9-10)23-15(17)18/h2-9,15H,1H3,(H,19,22)/b20-16-.
What are the key properties of 3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide?
3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide has a molecular weight of 349.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide is sourced from PubChem (CID 6906451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).