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

C16H18F3N3O2S — CID 46230311

IUPACN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide
SMILESCn1/c(=N/NC(=O)C2CCCCC2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C16H18F3N3O2S/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/h7-10H,2-6H2,1H3,(H,20,23)/b21-15-
InChIKeyRDKSBIFWWNBESY-QNGOZBTKSA-N
MW373.40 g/mol
LogP3.65
Rot. Bonds3

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

N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide (PubChem CID 46230311) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide
PubChem CID46230311
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC NameN-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide
SMILESCn1/c(=N/NC(=O)C2CCCCC2)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C16H18F3N3O2S/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/h7-10H,2-6H2,1H3,(H,20,23)/b21-15-
InChIKeyRDKSBIFWWNBESY-QNGOZBTKSA-N
XLogP3.65
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.65
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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Related Compounds

3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide
CID 46196552
2-cyclopentyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]acetamide
CID 46196553
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclopentanecarboxamide
CID 46230312
2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide
CID 46230313
3-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide
CID 46230358
4-fluoro-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide
CID 46230359
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]benzamide
CID 46230406
tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46230409
3-methoxy-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900941
3-(difluoromethoxy)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6906451
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]adamantane-1-carboxamide
CID 46230207
4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide
CID 46230355

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide?
The IUPAC name of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide (CID 46230311) is N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide.
What is the SMILES notation for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide?
The canonical SMILES for N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide 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]cyclohexanecarboxamide?
The InChIKey is RDKSBIFWWNBESY-QNGOZBTKSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/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/h7-10H,2-6H2,1H3,(H,20,23)/b21-15-.
What are the key properties of N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide?
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide has a molecular weight of 373.40 g/mol, XLogP of 3.65, 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]cyclohexanecarboxamide is sourced from PubChem (CID 46230311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).