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

C15H19IN2OS — CID 135815816

IUPAC3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
SMILESCCN1CCS/C1=C\c1oc2ccccc2[n+]1CC.[I-]
InChIInChI=1S/C15H19N2OS.HI/c1-3-16-9-10-19-15(16)11-14-17(4-2)12-7-5-6-8-13(12)18-14;/h5-8,11H,3-4,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyHTKZKYUADMXOHI-UHFFFAOYSA-M
MW402.30 g/mol
LogP0.11
Rot. Bonds3

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

3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide (PubChem CID 135815816) has the molecular formula C15H19IN2OS and a molecular weight of 402.30 g/mol. Its IUPAC name is 3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
PubChem CID135815816
Molecular FormulaC15H19IN2OS
Molecular Weight402.30 g/mol
Exact Mass402.03
IUPAC Name3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
SMILESCCN1CCS/C1=C\c1oc2ccccc2[n+]1CC.[I-]
InChIInChI=1S/C15H19N2OS.HI/c1-3-16-9-10-19-15(16)11-14-17(4-2)12-7-5-6-8-13(12)18-14;/h5-8,11H,3-4,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyHTKZKYUADMXOHI-UHFFFAOYSA-M
XLogP0.11
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 50.11
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide (CID 135815816) is 3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide is CCN1CCS/C1=C\c1oc2ccccc2[n+]1CC.[I-].
What is the InChIKey of 3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide?
The InChIKey is HTKZKYUADMXOHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N2OS.HI/c1-3-16-9-10-19-15(16)11-14-17(4-2)12-7-5-6-8-13(12)18-14;/h5-8,11H,3-4,9-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide?
3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide has a molecular weight of 402.30 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide is sourced from PubChem (CID 135815816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).