(2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide

C13H14F3N3O2S — CID 98574529

IUPAC(2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide
SMILESC[C@@H](OCC(F)(F)F)C(=O)N/N=c1\sc2ccccc2n1C
InChIInChI=1S/C13H14F3N3O2S/c1-8(21-7-13(14,15)16)11(20)17-18-12-19(2)9-5-3-4-6-10(9)22-12/h3-6,8H,7H2,1-2H3,(H,17,20)/b18-12-/t8-/m1/s1
InChIKeyOQFFUZPJAKOUMW-RMKINNOESA-N
MW333.34 g/mol
LogP2.14
Rot. Bonds4

About (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide

(2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 98574529) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID98574529
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name(2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide
SMILESC[C@@H](OCC(F)(F)F)C(=O)N/N=c1\sc2ccccc2n1C
InChIInChI=1S/C13H14F3N3O2S/c1-8(21-7-13(14,15)16)11(20)17-18-12-19(2)9-5-3-4-6-10(9)22-12/h3-6,8H,7H2,1-2H3,(H,17,20)/b18-12-/t8-/m1/s1
InChIKeyOQFFUZPJAKOUMW-RMKINNOESA-N
XLogP2.14
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.14
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

ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
CID 98433969
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
CID 76869138
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(propan-2-ylcarbamoylamino)benzamide
CID 60550796
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
2,3-dichloro-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 2354326
2-(3,4-dimethylphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928815
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide
CID 7928957
2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide
CID 7087730

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide (CID 98574529) is (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide is C[C@@H](OCC(F)(F)F)C(=O)N/N=c1\sc2ccccc2n1C.
What is the InChIKey of (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is OQFFUZPJAKOUMW-RMKINNOESA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-8(21-7-13(14,15)16)11(20)17-18-12-19(2)9-5-3-4-6-10(9)22-12/h3-6,8H,7H2,1-2H3,(H,17,20)/b18-12-/t8-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide?
(2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 333.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 98574529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).