ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate

C20H17F3N2O4S — CID 142713346

IUPACethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)C(C)n1/c(=N/C(=O)c2ccc(OC(F)(F)F)cc2)sc2ccccc21
InChIInChI=1S/C20H17F3N2O4S/c1-3-28-18(27)12(2)25-15-6-4-5-7-16(15)30-19(25)24-17(26)13-8-10-14(11-9-13)29-20(21,22)23/h4-12H,3H2,1-2H3/b24-19-
InChIKeyYYZZFICYPYLUPC-CLCOLTQESA-N
MW438.43 g/mol
LogP4.47
Rot. Bonds5

About ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate

ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 142713346) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID142713346
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Nameethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)C(C)n1/c(=N/C(=O)c2ccc(OC(F)(F)F)cc2)sc2ccccc21
InChIInChI=1S/C20H17F3N2O4S/c1-3-28-18(27)12(2)25-15-6-4-5-7-16(15)30-19(25)24-17(26)13-8-10-14(11-9-13)29-20(21,22)23/h4-12H,3H2,1-2H3/b24-19-
InChIKeyYYZZFICYPYLUPC-CLCOLTQESA-N
XLogP4.47
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate with MolForge

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Related Compounds

ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461861
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 142713495
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 89461318
ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate
CID 129411918
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
ethyl 4-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713472
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate (CID 142713346) is ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)C(C)n1/c(=N/C(=O)c2ccc(OC(F)(F)F)cc2)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is YYZZFICYPYLUPC-CLCOLTQESA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-3-28-18(27)12(2)25-15-6-4-5-7-16(15)30-19(25)24-17(26)13-8-10-14(11-9-13)29-20(21,22)23/h4-12H,3H2,1-2H3/b24-19-.
What are the key properties of ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate?
ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 438.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 142713346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).