2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C23H22N4O3S2 — CID 21165016

IUPAC2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCn1c(COc2ccccc2C)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H22N4O3S2/c1-3-27-21(11-28-18-7-5-4-6-15(18)2)25-26-23(27)32-13-17-12-31-22(24-17)16-8-9-19-20(10-16)30-14-29-19/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyAODHIVNIJGGPES-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.33
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 21165016) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID21165016
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCn1c(COc2ccccc2C)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H22N4O3S2/c1-3-27-21(11-28-18-7-5-4-6-15(18)2)25-26-23(27)32-13-17-12-31-22(24-17)16-8-9-19-20(10-16)30-14-29-19/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyAODHIVNIJGGPES-UHFFFAOYSA-N
XLogP5.33
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17305623
2-(1,3-benzodioxol-5-yl)-4-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17305269
4-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19631960
2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21165631
2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19632293
4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17304171
4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 21165434
3-[5-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17303936
2-(1,3-benzodioxol-5-yl)-4-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19642283
4-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19632777
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 19634005
2-(2-chlorophenyl)-4-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21165077

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 21165016) is 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is CCn1c(COc2ccccc2C)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is AODHIVNIJGGPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-3-27-21(11-28-18-7-5-4-6-15(18)2)25-26-23(27)32-13-17-12-31-22(24-17)16-8-9-19-20(10-16)30-14-29-19/h4-10,12H,3,11,13-14H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 466.59 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 21165016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).