2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C23H22N4O3S3 — CID 19717554

IUPAC2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1cc(-c2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2CC2CCCO2)cs1
InChIInChI=1S/C23H22N4O3S3/c1-14-7-16(10-31-14)21-25-26-23(27(21)9-18-3-2-6-28-18)33-12-17-11-32-22(24-17)15-4-5-19-20(8-15)30-13-29-19/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3
InChIKeyHEGCLXZCQAAIMZ-UHFFFAOYSA-N
MW498.66 g/mol
LogP5.64
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19717554) has the molecular formula C23H22N4O3S3 and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID19717554
Molecular FormulaC23H22N4O3S3
Molecular Weight498.66 g/mol
Exact Mass498.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1cc(-c2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2CC2CCCO2)cs1
InChIInChI=1S/C23H22N4O3S3/c1-14-7-16(10-31-14)21-25-26-23(27(21)9-18-3-2-6-28-18)33-12-17-11-32-22(24-17)15-4-5-19-20(8-15)30-13-29-19/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3
InChIKeyHEGCLXZCQAAIMZ-UHFFFAOYSA-N
XLogP5.64
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

4-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19718370
4-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19718369
2-(1,3-benzodioxol-5-yl)-4-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19642283
2-(4-methylphenyl)-4-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19716984
2-(3-methylphenyl)-4-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19716983
4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17060421
4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19724137
2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17383816
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-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 17381561
2-(1,3-benzodioxol-5-yl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19644242
2-[[5-(1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17060417

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19717554) is 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Cc1cc(-c2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2CC2CCCO2)cs1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is HEGCLXZCQAAIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S3/c1-14-7-16(10-31-14)21-25-26-23(27(21)9-18-3-2-6-28-18)33-12-17-11-32-22(24-17)15-4-5-19-20(8-15)30-13-29-19/h4-5,7-8,10-11,18H,2-3,6,9,12-13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 498.66 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19717554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).