2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole

C14H15NO2S — CID 66054959

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole
SMILESCOC(OC)c1csc(C2Cc3ccccc32)n1
InChIInChI=1S/C14H15NO2S/c1-16-14(17-2)12-8-18-13(15-12)11-7-9-5-3-4-6-10(9)11/h3-6,8,11,14H,7H2,1-2H3
InChIKeyVRTSWQOERTUBHB-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.12
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole (PubChem CID 66054959) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole
PubChem CID66054959
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole
SMILESCOC(OC)c1csc(C2Cc3ccccc32)n1
InChIInChI=1S/C14H15NO2S/c1-16-14(17-2)12-8-18-13(15-12)11-7-9-5-3-4-6-10(9)11/h3-6,8,11,14H,7H2,1-2H3
InChIKeyVRTSWQOERTUBHB-UHFFFAOYSA-N
XLogP3.12
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole (CID 66054959) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole is COC(OC)c1csc(C2Cc3ccccc32)n1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole?
The InChIKey is VRTSWQOERTUBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-16-14(17-2)12-8-18-13(15-12)11-7-9-5-3-4-6-10(9)11/h3-6,8,11,14H,7H2,1-2H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole has a molecular weight of 261.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole is sourced from PubChem (CID 66054959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).