(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone

C18H26N3OS+ — CID 69322837

IUPAC(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone
SMILESCCCCN1C(C)=C(C)S/C1=C\C(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C18H26N3OS/c1-6-7-10-21-14(2)15(3)23-18(21)13-17(22)20-11-8-16(9-12-20)19(4)5/h8-9,11-13H,6-7,10H2,1-5H3/q+1/b18-13-
InChIKeyDIJMOLBXNIBZKP-AQTBWJFISA-N
MW332.49 g/mol
LogP3.62
Rot. Bonds5

About (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone

(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone (PubChem CID 69322837) has the molecular formula C18H26N3OS+ and a molecular weight of 332.49 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone
PubChem CID69322837
Molecular FormulaC18H26N3OS+
Molecular Weight332.49 g/mol
Exact Mass332.18
IUPAC Name(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone
SMILESCCCCN1C(C)=C(C)S/C1=C\C(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C18H26N3OS/c1-6-7-10-21-14(2)15(3)23-18(21)13-17(22)20-11-8-16(9-12-20)19(4)5/h8-9,11-13H,6-7,10H2,1-5H3/q+1/b18-13-
InChIKeyDIJMOLBXNIBZKP-AQTBWJFISA-N
XLogP3.62
TPSA27.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone 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 (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone?
The IUPAC name of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone (CID 69322837) is (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone is CCCCN1C(C)=C(C)S/C1=C\C(=O)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone?
The InChIKey is DIJMOLBXNIBZKP-AQTBWJFISA-N. The full InChI is InChI=1S/C18H26N3OS/c1-6-7-10-21-14(2)15(3)23-18(21)13-17(22)20-11-8-16(9-12-20)19(4)5/h8-9,11-13H,6-7,10H2,1-5H3/q+1/b18-13-.
What are the key properties of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone?
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone has a molecular weight of 332.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 69322837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).