(5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one

C12H15N2OS2+ — CID 10575025

IUPAC(5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one
SMILESCC[N+]1=C(SC)S/C(=C2/C=CC=CN2C)C1=O
InChIInChI=1S/C12H15N2OS2/c1-4-14-11(15)10(17-12(14)16-3)9-7-5-6-8-13(9)2/h5-8H,4H2,1-3H3/q+1/b10-9-
InChIKeyUBGBPJUYFHYNER-KTKRTIGZSA-N
MW267.40 g/mol
LogP2.24
Rot. Bonds1

About (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one

(5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one (PubChem CID 10575025) has the molecular formula C12H15N2OS2+ and a molecular weight of 267.40 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one
PubChem CID10575025
Molecular FormulaC12H15N2OS2+
Molecular Weight267.40 g/mol
Exact Mass267.06
IUPAC Name(5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one
SMILESCC[N+]1=C(SC)S/C(=C2/C=CC=CN2C)C1=O
InChIInChI=1S/C12H15N2OS2/c1-4-14-11(15)10(17-12(14)16-3)9-7-5-6-8-13(9)2/h5-8H,4H2,1-3H3/q+1/b10-9-
InChIKeyUBGBPJUYFHYNER-KTKRTIGZSA-N
XLogP2.24
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one?
The IUPAC name of (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one (CID 10575025) is (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one is CC[N+]1=C(SC)S/C(=C2/C=CC=CN2C)C1=O.
What is the InChIKey of (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one?
The InChIKey is UBGBPJUYFHYNER-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H15N2OS2/c1-4-14-11(15)10(17-12(14)16-3)9-7-5-6-8-13(9)2/h5-8H,4H2,1-3H3/q+1/b10-9-.
What are the key properties of (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one?
(5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one has a molecular weight of 267.40 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-(1-methyl-2-pyridinylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one is sourced from PubChem (CID 10575025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).