(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate

C21H22N2O4S4 — CID 10791359

IUPAC(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate
SMILESCC[N+]1=C(SC)S/C(=C2/Sc3ccccc3N2C)C1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H15N2OS3.C7H8O3S/c1-4-16-12(17)11(20-14(16)18-3)13-15(2)9-7-5-6-8-10(9)19-13;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-11+;
InChIKeyZKBPTHOQNINQOD-BNSHTTSQSA-M
MW494.69 g/mol
LogP4.32
Rot. Bonds2

About (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate

(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate (PubChem CID 10791359) has the molecular formula C21H22N2O4S4 and a molecular weight of 494.69 g/mol. Its IUPAC name is (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate
PubChem CID10791359
Molecular FormulaC21H22N2O4S4
Molecular Weight494.69 g/mol
Exact Mass494.05
IUPAC Name(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate
SMILESCC[N+]1=C(SC)S/C(=C2/Sc3ccccc3N2C)C1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H15N2OS3.C7H8O3S/c1-4-16-12(17)11(20-14(16)18-3)13-15(2)9-7-5-6-8-10(9)19-13;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-11+;
InChIKeyZKBPTHOQNINQOD-BNSHTTSQSA-M
XLogP4.32
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate with MolForge

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Related Compounds

2-(4-(Methylsulfonyl)phenyl)-3-phenylthiazolidin-4-one
CID 10359484
3-Benzyl-5-(3-ethyl-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 2259985
2-(4-(Methylsulfonyl)phenyl)-3-p-tolylthiazolidin-4-one
CID 44443328
3-Allyl-5-(3-methyl-3H-benzothiazol-2-ylidene)-2-o-tolylimino-thiazolidin-4-one
CID 3094681
3-(4-Methylsulfanylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazolidin-4-one
CID 134130309
3-Benzyl-5-(3-methylbenzothiazolin-2-ylidene)-2-thioxothiazolidin-4-one
CID 1387902
1-acetyl-N-[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-2,3-dihydroindole-5-sulfonamide
CID 2821092
(5Z)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-2,4-dione
CID 1896120
(E)-2-(benzylsulfonyl)-N-(3-ethyl-6-methylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 42523682
3-(5-fluoro-2H-1,3-benzothiazol-3-yl)propylsulfonyl 4-methylbenzenesulfonate
CID 57275718
(2Z,5E)-3-ethyl-2-[(4-fluorophenyl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 118642605
(E)-5-(6-((tert-Butoxycarbonyl)amino)-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-2-(methylthio)-4-oxo-4,5-dihydrothiazol-3-ium p-tosylate
CID 66575117

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate?
The IUPAC name of (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate (CID 10791359) is (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate.
What is the SMILES notation for (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate?
The canonical SMILES for (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate is CC[N+]1=C(SC)S/C(=C2/Sc3ccccc3N2C)C1=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate?
The InChIKey is ZKBPTHOQNINQOD-BNSHTTSQSA-M. The full InChI is InChI=1S/C14H15N2OS3.C7H8O3S/c1-4-16-12(17)11(20-14(16)18-3)13-15(2)9-7-5-6-8-10(9)19-13;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-11+;.
What are the key properties of (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate?
(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate has a molecular weight of 494.69 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 10791359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).