3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H13F3N2O3S4 — CID 3457685

IUPAC3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccc(S(=O)(=O)C(F)(F)F)cc3N2CC)SC1=S
InChIInChI=1S/C15H13F3N2O3S4/c1-3-19-9-7-8(27(22,23)15(16,17)18)5-6-10(9)25-13(19)11-12(21)20(4-2)14(24)26-11/h5-7H,3-4H2,1-2H3
InChIKeyUYFQSYYZVHJGGY-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.96
Rot. Bonds3

About 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3457685) has the molecular formula C15H13F3N2O3S4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3457685
Molecular FormulaC15H13F3N2O3S4
Molecular Weight454.54 g/mol
Exact Mass453.98
IUPAC Name3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccc(S(=O)(=O)C(F)(F)F)cc3N2CC)SC1=S
InChIInChI=1S/C15H13F3N2O3S4/c1-3-19-9-7-8(27(22,23)15(16,17)18)5-6-10(9)25-13(19)11-12(21)20(4-2)14(24)26-11/h5-7H,3-4H2,1-2H3
InChIKeyUYFQSYYZVHJGGY-UHFFFAOYSA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3134991
(5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23600128
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3236107
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate
CID 91738691
N,N-diethylethanamine;4-[2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 173327761
N,N-diethylethanamine;4-[(2E)-2-[3-(2-hydroxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-methoxy-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
CID 173327760
(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 59986156
2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 3728066

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3457685) is 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccc(S(=O)(=O)C(F)(F)F)cc3N2CC)SC1=S.
What is the InChIKey of 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UYFQSYYZVHJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S4/c1-3-19-9-7-8(27(22,23)15(16,17)18)5-6-10(9)25-13(19)11-12(21)20(4-2)14(24)26-11/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.54 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3457685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).