2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide

C17H19IN2OS — CID 24761507

IUPAC2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
SMILESCc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1CCO)S2.[I-]
InChIInChI=1S/C17H19N2OS.HI/c1-13-6-7-16-15(11-13)18(2)17(21-16)12-14-5-3-4-8-19(14)9-10-20;/h3-8,11-12,20H,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyRLGNNEPKUAQWBC-UHFFFAOYSA-M
MW426.32 g/mol
LogP-0.18
Rot. Bonds3

About 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide

2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide (PubChem CID 24761507) has the molecular formula C17H19IN2OS and a molecular weight of 426.32 g/mol. Its IUPAC name is 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide.

Molecular Properties

Compound Name2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
PubChem CID24761507
Molecular FormulaC17H19IN2OS
Molecular Weight426.32 g/mol
Exact Mass426.03
IUPAC Name2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
SMILESCc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1CCO)S2.[I-]
InChIInChI=1S/C17H19N2OS.HI/c1-13-6-7-16-15(11-13)18(2)17(21-16)12-14-5-3-4-8-19(14)9-10-20;/h3-8,11-12,20H,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyRLGNNEPKUAQWBC-UHFFFAOYSA-M
XLogP-0.18
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide 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 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide?
The IUPAC name of 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide (CID 24761507) is 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide.
What is the SMILES notation for 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide?
The canonical SMILES for 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide is Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1CCO)S2.[I-].
What is the InChIKey of 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide?
The InChIKey is RLGNNEPKUAQWBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N2OS.HI/c1-13-6-7-16-15(11-13)18(2)17(21-16)12-14-5-3-4-8-19(14)9-10-20;/h3-8,11-12,20H,9-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide?
2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide has a molecular weight of 426.32 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide is sourced from PubChem (CID 24761507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).