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

C24H23ClN4O3S2 — CID 17305623

IUPAC2-(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
SMILESCCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H23ClN4O3S2/c1-4-29-21(10-30-18-7-14(2)22(25)15(3)8-18)27-28-24(29)34-12-17-11-33-23(26-17)16-5-6-19-20(9-16)32-13-31-19/h5-9,11H,4,10,12-13H2,1-3H3
InChIKeyKDSUEENIGPBJJE-UHFFFAOYSA-N
MW515.06 g/mol
LogP6.29
Rot. Bonds8

About 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

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 (PubChem CID 17305623) has the molecular formula C24H23ClN4O3S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID17305623
Molecular FormulaC24H23ClN4O3S2
Molecular Weight515.06 g/mol
Exact Mass514.09
IUPAC Name2-(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
SMILESCCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H23ClN4O3S2/c1-4-29-21(10-30-18-7-14(2)22(25)15(3)8-18)27-28-24(29)34-12-17-11-33-23(26-17)16-5-6-19-20(9-16)32-13-31-19/h5-9,11H,4,10,12-13H2,1-3H3
InChIKeyKDSUEENIGPBJJE-UHFFFAOYSA-N
XLogP6.29
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 21165434
4-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17304171
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-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19641588
4-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19632777
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634551
4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17060421

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 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?
The InChIKey is KDSUEENIGPBJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S2/c1-4-29-21(10-30-18-7-14(2)22(25)15(3)8-18)27-28-24(29)34-12-17-11-33-23(26-17)16-5-6-19-20(9-16)32-13-31-19/h5-9,11H,4,10,12-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 515.06 g/mol, XLogP of 6.29, 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-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 17305623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).