4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide

C21H20F3N3O2S — CID 142713306

IUPAC4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCC(C(=O)NCC(F)(F)F)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C21H20F3N3O2S/c1-3-15(19(29)25-12-21(22,23)24)27-16-6-4-5-7-17(16)30-20(27)26-18(28)14-10-8-13(2)9-11-14/h4-11,15H,3,12H2,1-2H3,(H,25,29)/b26-20-
InChIKeyLQTUARZWIZWPHH-QOMWVZHYSA-N
MW435.47 g/mol
LogP4.38
Rot. Bonds5

About 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide

4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 142713306) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID142713306
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCC(C(=O)NCC(F)(F)F)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C21H20F3N3O2S/c1-3-15(19(29)25-12-21(22,23)24)27-16-6-4-5-7-17(16)30-20(27)26-18(28)14-10-8-13(2)9-11-14/h4-11,15H,3,12H2,1-2H3,(H,25,29)/b26-20-
InChIKeyLQTUARZWIZWPHH-QOMWVZHYSA-N
XLogP4.38
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713381
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 142713495
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461511
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide (CID 142713306) is 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide is CCC(C(=O)NCC(F)(F)F)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21.
What is the InChIKey of 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is LQTUARZWIZWPHH-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-3-15(19(29)25-12-21(22,23)24)27-16-6-4-5-7-17(16)30-20(27)26-18(28)14-10-8-13(2)9-11-14/h4-11,15H,3,12H2,1-2H3,(H,25,29)/b26-20-.
What are the key properties of 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 435.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 142713306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).