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

C15H16N2OS4 — CID 23600128

IUPAC(5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\Sc3ccc(CS)cc3N2CC)SC1=S
InChIInChI=1S/C15H16N2OS4/c1-3-16-10-7-9(8-19)5-6-11(10)21-14(16)12-13(18)17(4-2)15(20)22-12/h5-7,19H,3-4,8H2,1-2H3/b14-12+
InChIKeyTWERJSZNRHTCCQ-WYMLVPIESA-N
MW368.57 g/mol
LogP4.10
Rot. Bonds3

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

(5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23600128) has the molecular formula C15H16N2OS4 and a molecular weight of 368.57 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23600128
Molecular FormulaC15H16N2OS4
Molecular Weight368.57 g/mol
Exact Mass368.01
IUPAC Name(5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\Sc3ccc(CS)cc3N2CC)SC1=S
InChIInChI=1S/C15H16N2OS4/c1-3-16-10-7-9(8-19)5-6-11(10)21-14(16)12-13(18)17(4-2)15(20)22-12/h5-7,19H,3-4,8H2,1-2H3/b14-12+
InChIKeyTWERJSZNRHTCCQ-WYMLVPIESA-N
XLogP4.10
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'thiol_2', '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
(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
(5Z)-3-ethyl-5-[3-methyl-5-(trifluoromethylsulfonyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3134991
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
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-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5291102
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 4667873
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
5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3777309
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3557127

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23600128) is (5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2\Sc3ccc(CS)cc3N2CC)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TWERJSZNRHTCCQ-WYMLVPIESA-N. The full InChI is InChI=1S/C15H16N2OS4/c1-3-16-10-7-9(8-19)5-6-11(10)21-14(16)12-13(18)17(4-2)15(20)22-12/h5-7,19H,3-4,8H2,1-2H3/b14-12+.
What are the key properties of (5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 368.57 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23600128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).