(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one

C15H15N2OS3+ — CID 11134961

IUPAC(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one
SMILESC=CC[N+]1=C(SC)S/C(=C2/Sc3ccccc3N2C)C1=O
InChIInChI=1S/C15H15N2OS3/c1-4-9-17-13(18)12(21-15(17)19-3)14-16(2)10-7-5-6-8-11(10)20-14/h4-8H,1,9H2,2-3H3/q+1/b14-12+
InChIKeyPUYMCTHZQGYENE-WYMLVPIESA-N
MW335.50 g/mol
LogP3.59
Rot. Bonds2

About (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one

(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one (PubChem CID 11134961) has the molecular formula C15H15N2OS3+ and a molecular weight of 335.50 g/mol. Its IUPAC name is (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one.

Molecular Properties

Compound Name(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one
PubChem CID11134961
Molecular FormulaC15H15N2OS3+
Molecular Weight335.50 g/mol
Exact Mass335.03
IUPAC Name(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one
SMILESC=CC[N+]1=C(SC)S/C(=C2/Sc3ccccc3N2C)C1=O
InChIInChI=1S/C15H15N2OS3/c1-4-9-17-13(18)12(21-15(17)19-3)14-16(2)10-7-5-6-8-11(10)20-14/h4-8H,1,9H2,2-3H3/q+1/b14-12+
InChIKeyPUYMCTHZQGYENE-WYMLVPIESA-N
XLogP3.59
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate
CID 10929739
(5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride
CID 10787867
4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one
CID 10745080
(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one
CID 144692918
(5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one
CID 10623875
(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 142264450
5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205554
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 92953051
(2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3093959
N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3969574
(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489310

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one?
The IUPAC name of (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one (CID 11134961) is (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one.
What is the SMILES notation for (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one?
The canonical SMILES for (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one is C=CC[N+]1=C(SC)S/C(=C2/Sc3ccccc3N2C)C1=O.
What is the InChIKey of (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one?
The InChIKey is PUYMCTHZQGYENE-WYMLVPIESA-N. The full InChI is InChI=1S/C15H15N2OS3/c1-4-9-17-13(18)12(21-15(17)19-3)14-16(2)10-7-5-6-8-11(10)20-14/h4-8H,1,9H2,2-3H3/q+1/b14-12+.
What are the key properties of (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one?
(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one has a molecular weight of 335.50 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one is sourced from PubChem (CID 11134961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).