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

C14H17IN2OS — CID 135882348

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

2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide (PubChem CID 135882348) has the molecular formula C14H17IN2OS and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide.

Molecular Properties

• Compound Name: 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide
• PubChem CID: 135882348
• Molecular Formula: C14H17IN2OS
• Molecular Weight: 388.27 g/mol
• Exact Mass: 388.01
• IUPAC Name: 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide
• SMILES: CCN1CCS/C1=C/c1oc2ccccc2[n+]1C.[I-]
• InChI: InChI=1S/C14H17N2OS.HI/c1-3-16-8-9-18-14(16)10-13-15(2)11-6-4-5-7-12(11)17-13;/h4-7,10H,3,8-9H2,1-2H3;1H/q+1;/p-1
• InChIKey: KOHSJDVQACKAQO-UHFFFAOYSA-M
• XLogP: -0.37
• TPSA: 20.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.27
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide?

The IUPAC name of 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide (CID 135882348) is 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide.

What is the SMILES notation for 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide?

The canonical SMILES for 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide is CCN1CCS/C1=C/c1oc2ccccc2[n+]1C.[I-].

What is the InChIKey of 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide?

The InChIKey is KOHSJDVQACKAQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N2OS.HI/c1-3-16-8-9-18-14(16)10-13-15(2)11-6-4-5-7-12(11)17-13;/h4-7,10H,3,8-9H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide?

2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide has a molecular weight of 388.27 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-3-methyl-1,3-benzoxazol-3-ium iodide is sourced from PubChem (CID 135882348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).