2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde

C14H13NO2S — CID 82301125

IUPAC2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(COc2ccc3c(c2)CCC3)s1
InChIInChI=1S/C14H13NO2S/c16-8-13-7-15-14(18-13)9-17-12-5-4-10-2-1-3-11(10)6-12/h4-8H,1-3,9H2
InChIKeyZUXIZJVLJKNKDU-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.02
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde

2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 82301125) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID82301125
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(COc2ccc3c(c2)CCC3)s1
InChIInChI=1S/C14H13NO2S/c16-8-13-7-15-14(18-13)9-17-12-5-4-10-2-1-3-11(10)6-12/h4-8H,1-3,9H2
InChIKeyZUXIZJVLJKNKDU-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde (CID 82301125) is 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(COc2ccc3c(c2)CCC3)s1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZUXIZJVLJKNKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-8-13-7-15-14(18-13)9-17-12-5-4-10-2-1-3-11(10)6-12/h4-8H,1-3,9H2.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde?
2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 259.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 82301125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).