[[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium

C10H18N3O2S+ — CID 91478015

IUPAC[[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium
SMILESCCOC(=O)CN1CCS/C1=N\C=[N+](C)C
InChIInChI=1S/C10H18N3O2S/c1-4-15-9(14)7-13-5-6-16-10(13)11-8-12(2)3/h8H,4-7H2,1-3H3/q+1
InChIKeyFKYCRJDQWVXKBT-UHFFFAOYSA-N
MW244.34 g/mol
LogP0.25
Rot. Bonds4

About [[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium

[[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium (PubChem CID 91478015) has the molecular formula C10H18N3O2S+ and a molecular weight of 244.34 g/mol. Its IUPAC name is [[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium.

Molecular Properties

Compound Name[[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium
PubChem CID91478015
Molecular FormulaC10H18N3O2S+
Molecular Weight244.34 g/mol
Exact Mass244.11
IUPAC Name[[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium
SMILESCCOC(=O)CN1CCS/C1=N\C=[N+](C)C
InChIInChI=1S/C10H18N3O2S/c1-4-15-9(14)7-13-5-6-16-10(13)11-8-12(2)3/h8H,4-7H2,1-3H3/q+1
InChIKeyFKYCRJDQWVXKBT-UHFFFAOYSA-N
XLogP0.25
TPSA44.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium?
The IUPAC name of [[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium (CID 91478015) is [[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium.
What is the SMILES notation for [[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium?
The canonical SMILES for [[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium is CCOC(=O)CN1CCS/C1=N\C=[N+](C)C.
What is the InChIKey of [[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium?
The InChIKey is FKYCRJDQWVXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N3O2S/c1-4-15-9(14)7-13-5-6-16-10(13)11-8-12(2)3/h8H,4-7H2,1-3H3/q+1.
What are the key properties of [[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium?
[[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium has a molecular weight of 244.34 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2-ethoxy-2-oxoethyl)-1,3-thiazolidin-2-ylidene]amino]methylidene-dimethylazanium is sourced from PubChem (CID 91478015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).