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

C14H11F3N2O3S4 — CID 3134991

IUPAC(5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccc(S(=O)(=O)C(F)(F)F)cc3N2C)SC1=S
InChIInChI=1S/C14H11F3N2O3S4/c1-3-19-11(20)10(25-13(19)23)12-18(2)8-6-7(4-5-9(8)24-12)26(21,22)14(15,16)17/h4-6H,3H2,1-2H3/b12-10-
InChIKeyLBKOKQPFABHBRZ-BENRWUELSA-N
MW440.52 g/mol
LogP3.57
Rot. Bonds2

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

(5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3134991) has the molecular formula C14H11F3N2O3S4 and a molecular weight of 440.52 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3134991
Molecular FormulaC14H11F3N2O3S4
Molecular Weight440.52 g/mol
Exact Mass439.96
IUPAC Name(5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccc(S(=O)(=O)C(F)(F)F)cc3N2C)SC1=S
InChIInChI=1S/C14H11F3N2O3S4/c1-3-19-11(20)10(25-13(19)23)12-18(2)8-6-7(4-5-9(8)24-12)26(21,22)14(15,16)17/h4-6H,3H2,1-2H3/b12-10-
InChIKeyLBKOKQPFABHBRZ-BENRWUELSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.57
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

3-ethyl-5-[3-ethyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3457685
(5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23600128
(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
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
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
(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
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3141165
5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 11079439
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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3134991) is (5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/Sc3ccc(S(=O)(=O)C(F)(F)F)cc3N2C)SC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LBKOKQPFABHBRZ-BENRWUELSA-N. The full InChI is InChI=1S/C14H11F3N2O3S4/c1-3-19-11(20)10(25-13(19)23)12-18(2)8-6-7(4-5-9(8)24-12)26(21,22)14(15,16)17/h4-6H,3H2,1-2H3/b12-10-.
What are the key properties of (5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 440.52 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3134991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).