3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide

C15H19IN2O2S — CID 67902024

IUPAC3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
SMILESCOCC[n+]1c(C=C2SCCN2C)oc2ccccc21.[I-]
InChIInChI=1S/C15H19N2O2S.HI/c1-16-8-10-20-15(16)11-14-17(7-9-18-2)12-5-3-4-6-13(12)19-14;/h3-6,11H,7-10H2,1-2H3;1H/q+1;/p-1
InChIKeyOTGWMYPTVJROHT-UHFFFAOYSA-M
MW418.30 g/mol
LogP-0.65
Rot. Bonds4

About 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide

3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide (PubChem CID 67902024) has the molecular formula C15H19IN2O2S and a molecular weight of 418.30 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
PubChem CID67902024
Molecular FormulaC15H19IN2O2S
Molecular Weight418.30 g/mol
Exact Mass418.02
IUPAC Name3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
SMILESCOCC[n+]1c(C=C2SCCN2C)oc2ccccc21.[I-]
InChIInChI=1S/C15H19N2O2S.HI/c1-16-8-10-20-15(16)11-14-17(7-9-18-2)12-5-3-4-6-13(12)19-14;/h3-6,11H,7-10H2,1-2H3;1H/q+1;/p-1
InChIKeyOTGWMYPTVJROHT-UHFFFAOYSA-M
XLogP-0.65
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium 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 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide?
The IUPAC name of 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide (CID 67902024) is 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide.
What is the SMILES notation for 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide?
The canonical SMILES for 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide is COCC[n+]1c(C=C2SCCN2C)oc2ccccc21.[I-].
What is the InChIKey of 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide?
The InChIKey is OTGWMYPTVJROHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N2O2S.HI/c1-16-8-10-20-15(16)11-14-17(7-9-18-2)12-5-3-4-6-13(12)19-14;/h3-6,11H,7-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide?
3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide has a molecular weight of 418.30 g/mol, XLogP of -0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide is sourced from PubChem (CID 67902024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).