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

C16H12F3N3O2S — CID 46230406

IUPACN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide
SMILESCn1/c(=N/NC(=O)c2ccccc2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C16H12F3N3O2S/c1-22-12-8-7-11(24-16(17,18)19)9-13(12)25-15(22)21-20-14(23)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,23)/b21-15-
InChIKeyXINRDUUAYVAABO-QNGOZBTKSA-N
MW367.35 g/mol
LogP3.38
Rot. Bonds3

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

N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide (PubChem CID 46230406) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide
PubChem CID46230406
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide
SMILESCn1/c(=N/NC(=O)c2ccccc2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C16H12F3N3O2S/c1-22-12-8-7-11(24-16(17,18)19)9-13(12)25-15(22)21-20-14(23)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,23)/b21-15-
InChIKeyXINRDUUAYVAABO-QNGOZBTKSA-N
XLogP3.38
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.38
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 N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide?
The IUPAC name of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide (CID 46230406) is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide.
What is the SMILES notation for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide?
The canonical SMILES for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide is Cn1/c(=N/NC(=O)c2ccccc2)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide?
The InChIKey is XINRDUUAYVAABO-QNGOZBTKSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-22-12-8-7-11(24-16(17,18)19)9-13(12)25-15(22)21-20-14(23)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,23)/b21-15-.
What are the key properties of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide?
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide has a molecular weight of 367.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide is sourced from PubChem (CID 46230406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).