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

C15H18F3N3O2S — CID 46230355

IUPAC4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide
SMILESCC(C)CCC(=O)N/N=c1\sc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C15H18F3N3O2S/c1-9(2)4-7-13(22)19-20-14-21(3)11-6-5-10(8-12(11)24-14)23-15(16,17)18/h5-6,8-9H,4,7H2,1-3H3,(H,19,22)/b20-14-
InChIKeyUTBTUCQPGOAGLY-ZHZULCJRSA-N
MW361.39 g/mol
LogP3.51
Rot. Bonds5

About 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide

4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide (PubChem CID 46230355) has the molecular formula C15H18F3N3O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide
PubChem CID46230355
Molecular FormulaC15H18F3N3O2S
Molecular Weight361.39 g/mol
Exact Mass361.11
IUPAC Name4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide
SMILESCC(C)CCC(=O)N/N=c1\sc2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C15H18F3N3O2S/c1-9(2)4-7-13(22)19-20-14-21(3)11-6-5-10(8-12(11)24-14)23-15(16,17)18/h5-6,8-9H,4,7H2,1-3H3,(H,19,22)/b20-14-
InChIKeyUTBTUCQPGOAGLY-ZHZULCJRSA-N
XLogP3.51
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.51
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
propan-2-yl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46196554
N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]cyclohexanecarboxamide
CID 46230311
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
cyclopentyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46230408
tert-butyl N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]carbamate
CID 46230409
2(3H)-Benzothiazolimine, 3-methyl-6-(trifluoromethoxy)-
CID 3076399

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide?
The IUPAC name of 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide (CID 46230355) is 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide.
What is the SMILES notation for 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide?
The canonical SMILES for 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide is CC(C)CCC(=O)N/N=c1\sc2cc(OC(F)(F)F)ccc2n1C.
What is the InChIKey of 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide?
The InChIKey is UTBTUCQPGOAGLY-ZHZULCJRSA-N. The full InChI is InChI=1S/C15H18F3N3O2S/c1-9(2)4-7-13(22)19-20-14-21(3)11-6-5-10(8-12(11)24-14)23-15(16,17)18/h5-6,8-9H,4,7H2,1-3H3,(H,19,22)/b20-14-.
What are the key properties of 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide?
4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide has a molecular weight of 361.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]pentanamide is sourced from PubChem (CID 46230355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).