2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole

C22H16N2O5S3 — CID 167982842

IUPAC2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
SMILESO=S(Cc1csc(-c2ccc3c(c2)OCO3)n1)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H16N2O5S3/c25-32(9-15-7-30-21(23-15)13-1-3-17-19(5-13)28-11-26-17)10-16-8-31-22(24-16)14-2-4-18-20(6-14)29-12-27-18/h1-8H,9-12H2
InChIKeyIFDMTIZCXROWBG-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.84
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole

2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole (PubChem CID 167982842) has the molecular formula C22H16N2O5S3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
PubChem CID167982842
Molecular FormulaC22H16N2O5S3
Molecular Weight484.58 g/mol
Exact Mass484.02
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
SMILESO=S(Cc1csc(-c2ccc3c(c2)OCO3)n1)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H16N2O5S3/c25-32(9-15-7-30-21(23-15)13-1-3-17-19(5-13)28-11-26-17)10-16-8-31-22(24-16)14-2-4-18-20(6-14)29-12-27-18/h1-8H,9-12H2
InChIKeyIFDMTIZCXROWBG-UHFFFAOYSA-N
XLogP4.84
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
CID 50990810
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
1-(1,3-benzodioxol-5-yl)-N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropan-1-amine
CID 167870971
2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-thiazole
CID 116891760
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119403357
1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpropan-2-ol
CID 119128590
N-(1-aminopropan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584696

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole (CID 167982842) is 2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole is O=S(Cc1csc(-c2ccc3c(c2)OCO3)n1)Cc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole?
The InChIKey is IFDMTIZCXROWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S3/c25-32(9-15-7-30-21(23-15)13-1-3-17-19(5-13)28-11-26-17)10-16-8-31-22(24-16)14-2-4-18-20(6-14)29-12-27-18/h1-8H,9-12H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole has a molecular weight of 484.58 g/mol, XLogP of 4.84, 6 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-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole is sourced from PubChem (CID 167982842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).