2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole

C25H16N2O2S2 — CID 141199167

IUPAC2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole
SMILESc1ccc(-c2cnc(-c3nccs3)c(-c3cccs3)c2C2Oc3ccccc3O2)cc1
InChIInChI=1S/C25H16N2O2S2/c1-2-7-16(8-3-1)17-15-27-23(24-26-12-14-31-24)22(20-11-6-13-30-20)21(17)25-28-18-9-4-5-10-19(18)29-25/h1-15,25H
InChIKeyDCQUDQFAPYDAIC-UHFFFAOYSA-N
MW440.55 g/mol
LogP7.07
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole

2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole (PubChem CID 141199167) has the molecular formula C25H16N2O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole
PubChem CID141199167
Molecular FormulaC25H16N2O2S2
Molecular Weight440.55 g/mol
Exact Mass440.07
IUPAC Name2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole
SMILESc1ccc(-c2cnc(-c3nccs3)c(-c3cccs3)c2C2Oc3ccccc3O2)cc1
InChIInChI=1S/C25H16N2O2S2/c1-2-7-16(8-3-1)17-15-27-23(24-26-12-14-31-24)22(20-11-6-13-30-20)21(17)25-28-18-9-4-5-10-19(18)29-25/h1-15,25H
InChIKeyDCQUDQFAPYDAIC-UHFFFAOYSA-N
XLogP7.07
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-Benzodioxol-5-yl)-2-pyridin-3-yl-1,3-thiazole
CID 1536758
4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-propylpyridin-4-yl)thiazole hydrobromide
CID 44667483
5,5'-Bis(3,4-(ethylenedioxy)thien-2-yl)2,2'-bipyridine
CID 18352143
4-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 7677839
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-[(4-fluorophenyl)methyl]-2-pyridin-2-ylethanamine
CID 60246054
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazole
CID 2811156
1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
CID 45231369
2-(3,4-Diethoxyphenyl)-4-(2-pyridyl)thiazole
CID 19041094
2-(Benzo[3,4-d]1,3-dioxolan-5-yl)-4-(2-pyridylmethoxymethyl)-1,3-thiazole
CID 20624493
2-(3-Cyclopentyloxy-4-methoxyphenyl)-4-pyridin-2-yl-1,3-thiazole
CID 21360902
4-(1,3-Benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole
CID 31263495
[3-(1,3-Benzodioxol-5-yl)thieno[3,2-c]pyridin-4-yl]-thiophen-2-ylmethanamine
CID 66671300

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole?
The IUPAC name of 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole (CID 141199167) is 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole is c1ccc(-c2cnc(-c3nccs3)c(-c3cccs3)c2C2Oc3ccccc3O2)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole?
The InChIKey is DCQUDQFAPYDAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O2S2/c1-2-7-16(8-3-1)17-15-27-23(24-26-12-14-31-24)22(20-11-6-13-30-20)21(17)25-28-18-9-4-5-10-19(18)29-25/h1-15,25H.
What are the key properties of 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole?
2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole has a molecular weight of 440.55 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-2-yl)-5-phenyl-3-thiophen-2-yl-2-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 141199167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).