5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C16H15IN2O3S — CID 142851354

IUPAC5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCC3=CC=CI=N3)cc2)S1
InChIInChI=1S/C16H15IN2O3S/c20-15-14(23-16(21)18-15)10-11-3-5-13(6-4-11)22-9-7-12-2-1-8-17-19-12/h1-6,8,14H,7,9-10H2,(H,18,20,21)
InChIKeyZROSEJBWHLLAHX-UHFFFAOYSA-N
MW442.28 g/mol
LogP3.92
Rot. Bonds6

About 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 142851354) has the molecular formula C16H15IN2O3S and a molecular weight of 442.28 g/mol. Its IUPAC name is 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID142851354
Molecular FormulaC16H15IN2O3S
Molecular Weight442.28 g/mol
Exact Mass441.98
IUPAC Name5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCC3=CC=CI=N3)cc2)S1
InChIInChI=1S/C16H15IN2O3S/c20-15-14(23-16(21)18-15)10-11-3-5-13(6-4-11)22-9-7-12-2-1-8-17-19-12/h1-6,8,14H,7,9-10H2,(H,18,20,21)
InChIKeyZROSEJBWHLLAHX-UHFFFAOYSA-N
XLogP3.92
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 142851354) is 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCCC3=CC=CI=N3)cc2)S1.
What is the InChIKey of 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZROSEJBWHLLAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O3S/c20-15-14(23-16(21)18-15)10-11-3-5-13(6-4-11)22-9-7-12-2-1-8-17-19-12/h1-6,8,14H,7,9-10H2,(H,18,20,21).
What are the key properties of 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 442.28 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142851354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).