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

C15H18F3N3O2S — CID 46196552

IUPAC3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide
SMILESCn1/c(=N/NC(=O)CC(C)(C)C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C15H18F3N3O2S/c1-14(2,3)8-12(22)19-20-13-21(4)10-6-5-9(7-11(10)24-13)23-15(16,17)18/h5-7H,8H2,1-4H3,(H,19,22)/b20-13-
InChIKeyPYPVCBLWSWFYNN-MOSHPQCFSA-N
MW361.39 g/mol
LogP3.51
Rot. Bonds3

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

3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide (PubChem CID 46196552) has the molecular formula C15H18F3N3O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide
PubChem CID46196552
Molecular FormulaC15H18F3N3O2S
Molecular Weight361.39 g/mol
Exact Mass361.11
IUPAC Name3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide
SMILESCn1/c(=N/NC(=O)CC(C)(C)C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C15H18F3N3O2S/c1-14(2,3)8-12(22)19-20-13-21(4)10-6-5-9(7-11(10)24-13)23-15(16,17)18/h5-7H,8H2,1-4H3,(H,19,22)/b20-13-
InChIKeyPYPVCBLWSWFYNN-MOSHPQCFSA-N
XLogP3.51
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide (CID 46196552) is 3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide is Cn1/c(=N/NC(=O)CC(C)(C)C)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide?
The InChIKey is PYPVCBLWSWFYNN-MOSHPQCFSA-N. The full InChI is InChI=1S/C15H18F3N3O2S/c1-14(2,3)8-12(22)19-20-13-21(4)10-6-5-9(7-11(10)24-13)23-15(16,17)18/h5-7H,8H2,1-4H3,(H,19,22)/b20-13-.
What are the key properties of 3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide?
3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide has a molecular weight of 361.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(Z)-[3-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]amino]butanamide is sourced from PubChem (CID 46196552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).