(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one

C19H17N2O2S2+ — CID 144692918

IUPAC(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one
SMILESCC[N+]1=C(/C=C2\C=CC=CO2)S/C(=C2/Sc3ccccc3N2C)C1=O
InChIInChI=1S/C19H17N2O2S2/c1-3-21-16(12-13-8-6-7-11-23-13)25-17(18(21)22)19-20(2)14-9-4-5-10-15(14)24-19/h4-12H,3H2,1-2H3/q+1/b13-12+,19-17+
InChIKeyRNXFVJCUYJDSMT-PPQPCZIUSA-N
MW369.49 g/mol
LogP4.09
Rot. Bonds2

About (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one

(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one (PubChem CID 144692918) has the molecular formula C19H17N2O2S2+ and a molecular weight of 369.49 g/mol. Its IUPAC name is (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one
PubChem CID144692918
Molecular FormulaC19H17N2O2S2+
Molecular Weight369.49 g/mol
Exact Mass369.07
IUPAC Name(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one
SMILESCC[N+]1=C(/C=C2\C=CC=CO2)S/C(=C2/Sc3ccccc3N2C)C1=O
InChIInChI=1S/C19H17N2O2S2/c1-3-21-16(12-13-8-6-7-11-23-13)25-17(18(21)22)19-20(2)14-9-4-5-10-15(14)24-19/h4-12H,3H2,1-2H3/q+1/b13-12+,19-17+
InChIKeyRNXFVJCUYJDSMT-PPQPCZIUSA-N
XLogP4.09
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.09
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one?
The IUPAC name of (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) is (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one?
The canonical SMILES for (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one is CC[N+]1=C(/C=C2\C=CC=CO2)S/C(=C2/Sc3ccccc3N2C)C1=O.
What is the InChIKey of (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one?
The InChIKey is RNXFVJCUYJDSMT-PPQPCZIUSA-N. The full InChI is InChI=1S/C19H17N2O2S2/c1-3-21-16(12-13-8-6-7-11-23-13)25-17(18(21)22)19-20(2)14-9-4-5-10-15(14)24-19/h4-12H,3H2,1-2H3/q+1/b13-12+,19-17+.
What are the key properties of (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one?
(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one has a molecular weight of 369.49 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one is sourced from PubChem (CID 144692918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).