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

C22H18Cl2N4O3S2 — CID 19638265

IUPAC2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCC(Oc1cc(Cl)ccc1Cl)c1nnc(SCc2csc(-c3ccc4c(c3)OCO4)n2)n1C
InChIInChI=1S/C22H18Cl2N4O3S2/c1-12(31-18-8-14(23)4-5-16(18)24)20-26-27-22(28(20)2)33-10-15-9-32-21(25-15)13-3-6-17-19(7-13)30-11-29-17/h3-9,12H,10-11H2,1-2H3
InChIKeyPNKRWOCFYJABNW-UHFFFAOYSA-N
MW521.45 g/mol
LogP6.41
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19638265) has the molecular formula C22H18Cl2N4O3S2 and a molecular weight of 521.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID19638265
Molecular FormulaC22H18Cl2N4O3S2
Molecular Weight521.45 g/mol
Exact Mass520.02
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCC(Oc1cc(Cl)ccc1Cl)c1nnc(SCc2csc(-c3ccc4c(c3)OCO4)n2)n1C
InChIInChI=1S/C22H18Cl2N4O3S2/c1-12(31-18-8-14(23)4-5-16(18)24)20-26-27-22(28(20)2)33-10-15-9-32-21(25-15)13-3-6-17-19(7-13)30-11-29-17/h3-9,12H,10-11H2,1-2H3
InChIKeyPNKRWOCFYJABNW-UHFFFAOYSA-N
XLogP6.41
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19637921
4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17060421
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-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17383816
2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19639694
2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17267484
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19638263
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
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17270194
3-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17266587
4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19637910
2-(1,3-benzodioxol-5-yl)-4-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725291

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19638265) is 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is CC(Oc1cc(Cl)ccc1Cl)c1nnc(SCc2csc(-c3ccc4c(c3)OCO4)n2)n1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is PNKRWOCFYJABNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3S2/c1-12(31-18-8-14(23)4-5-16(18)24)20-26-27-22(28(20)2)33-10-15-9-32-21(25-15)13-3-6-17-19(7-13)30-11-29-17/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 521.45 g/mol, XLogP of 6.41, 7 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-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19638265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).