2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole

C17H17N3O2S2 — CID 167939226

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1nccs1
InChIInChI=1S/C17H17N3O2S2/c1-2-20-13(10-19-17(20)24-11-16-18-5-8-23-16)12-3-4-14-15(9-12)22-7-6-21-14/h3-5,8-10H,2,6-7,11H2,1H3
InChIKeyWQTBWNOZCSQTRG-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.09
Rot. Bonds5

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole

2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 167939226) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID167939226
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1nccs1
InChIInChI=1S/C17H17N3O2S2/c1-2-20-13(10-19-17(20)24-11-16-18-5-8-23-16)12-3-4-14-15(9-12)22-7-6-21-14/h3-5,8-10H,2,6-7,11H2,1H3
InChIKeyWQTBWNOZCSQTRG-UHFFFAOYSA-N
XLogP4.09
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole (CID 167939226) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1nccs1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is WQTBWNOZCSQTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-2-20-13(10-19-17(20)24-11-16-18-5-8-23-16)12-3-4-14-15(9-12)22-7-6-21-14/h3-5,8-10H,2,6-7,11H2,1H3.
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole?
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 359.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 167939226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).