diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate

C16H15F3N2O4S — CID 172703933

IUPACdiethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc2cc(C(F)(F)F)ccc2s1)C(=O)OCC
InChIInChI=1S/C16H15F3N2O4S/c1-3-24-13(22)10(14(23)25-4-2)8-20-15-21-11-7-9(16(17,18)19)5-6-12(11)26-15/h5-8H,3-4H2,1-2H3,(H,20,21)
InChIKeyDIESYORGZUVDCH-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.74
Rot. Bonds6

About diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate

diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate (PubChem CID 172703933) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
PubChem CID172703933
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Namediethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc2cc(C(F)(F)F)ccc2s1)C(=O)OCC
InChIInChI=1S/C16H15F3N2O4S/c1-3-24-13(22)10(14(23)25-4-2)8-20-15-21-11-7-9(16(17,18)19)5-6-12(11)26-15/h5-8H,3-4H2,1-2H3,(H,20,21)
InChIKeyDIESYORGZUVDCH-UHFFFAOYSA-N
XLogP3.74
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
CID 43135001
ethyl 2-methyl-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanoate
CID 79482784
diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate
CID 165344061
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 103801562
ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate
CID 133387200
N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
CID 16639528
N-(4-methylphenyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247454
N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63547160
1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol
CID 133342940

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate (CID 172703933) is diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1nc2cc(C(F)(F)F)ccc2s1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate?
The InChIKey is DIESYORGZUVDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-3-24-13(22)10(14(23)25-4-2)8-20-15-21-11-7-9(16(17,18)19)5-6-12(11)26-15/h5-8H,3-4H2,1-2H3,(H,20,21).
What are the key properties of diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate?
diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate has a molecular weight of 388.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 172703933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).