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

C14H16F3N3O2S — CID 46230313

IUPAC2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide
SMILESCn1/c(=N/NC(=O)C(C)(C)C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H16F3N3O2S/c1-13(2,3)11(21)18-19-12-20(4)9-6-5-8(7-10(9)23-12)22-14(15,16)17/h5-7H,1-4H3,(H,18,21)/b19-12-
InChIKeyGFBKUENDJAGBBX-UNOMPAQXSA-N
MW347.36 g/mol
LogP3.12
Rot. Bonds2

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

2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide (PubChem CID 46230313) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide
PubChem CID46230313
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide
SMILESCn1/c(=N/NC(=O)C(C)(C)C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C14H16F3N3O2S/c1-13(2,3)11(21)18-19-12-20(4)9-6-5-8(7-10(9)23-12)22-14(15,16)17/h5-7H,1-4H3,(H,18,21)/b19-12-
InChIKeyGFBKUENDJAGBBX-UNOMPAQXSA-N
XLogP3.12
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.12
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 2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide (CID 46230313) is 2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide is Cn1/c(=N/NC(=O)C(C)(C)C)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide?
The InChIKey is GFBKUENDJAGBBX-UNOMPAQXSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-13(2,3)11(21)18-19-12-20(4)9-6-5-8(7-10(9)23-12)22-14(15,16)17/h5-7H,1-4H3,(H,18,21)/b19-12-.
What are the key properties of 2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide?
2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide has a molecular weight of 347.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]propanamide is sourced from PubChem (CID 46230313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).