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

C23H22N4O3S2 — CID 21165631

IUPAC2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1ccc(OCc2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2C)cc1C
InChIInChI=1S/C23H22N4O3S2/c1-14-4-6-18(8-15(14)2)28-10-21-25-26-23(27(21)3)32-12-17-11-31-22(24-17)16-5-7-19-20(9-16)30-13-29-19/h4-9,11H,10,12-13H2,1-3H3
InChIKeyTZMNXQPFLFJXMX-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.16
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 21165631) 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-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID21165631
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1ccc(OCc2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2C)cc1C
InChIInChI=1S/C23H22N4O3S2/c1-14-4-6-18(8-15(14)2)28-10-21-25-26-23(27(21)3)32-12-17-11-31-22(24-17)16-5-7-19-20(9-16)30-13-29-19/h4-9,11H,10,12-13H2,1-3H3
InChIKeyTZMNXQPFLFJXMX-UHFFFAOYSA-N
XLogP5.16
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 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) is 2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-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-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Cc1ccc(OCc2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2C)cc1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is TZMNXQPFLFJXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-14-4-6-18(8-15(14)2)28-10-21-25-26-23(27(21)3)32-12-17-11-31-22(24-17)16-5-7-19-20(9-16)30-13-29-19/h4-9,11H,10,12-13H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 466.59 g/mol, XLogP of 5.16, 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-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 21165631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).