4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole

C16H12N2O2S — CID 31263495

IUPAC4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole
SMILESc1ccc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)nc1
InChIInChI=1S/C16H12N2O2S/c1-2-6-17-12(3-1)8-16-18-13(9-21-16)11-4-5-14-15(7-11)20-10-19-14/h1-7,9H,8,10H2
InChIKeyZQPZGXWTANQEFY-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.52
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole

4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole (PubChem CID 31263495) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole
PubChem CID31263495
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole
SMILESc1ccc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)nc1
InChIInChI=1S/C16H12N2O2S/c1-2-6-17-12(3-1)8-16-18-13(9-21-16)11-4-5-14-15(7-11)20-10-19-14/h1-7,9H,8,10H2
InChIKeyZQPZGXWTANQEFY-UHFFFAOYSA-N
XLogP3.52
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethoxyphenyl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 556017
7-Thiophen-3-yl-[1,3]dioxolo[4,5-g]quinoline
CID 10083695
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyridin-2-amine
CID 1092442
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-yl-1,3-thiazole
CID 675494
3-(1,3-Benzodioxol-5-yl)-6-(pyridin-3-ylmethylsulfanyl)pyridazine
CID 7162193
4-[2-(Pyridin-3-yl)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 740464
4-(3,4-dimethoxyphenyl)-N-(3-methyl-2-pyridinyl)-2-thiazolamine
CID 973120
[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-(4-methyl-pyridin-2-yl)-amine
CID 2877445
4-[4-(3-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 7680155
3-(4-Methoxyphenyl)-5-[(2-methyl-4-thiazolyl)ethynyl]pyridine
CID 11673933
2-(1,3-benzodioxol-5-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 41107723
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 972956

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole (CID 31263495) is 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole is c1ccc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)nc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole?
The InChIKey is ZQPZGXWTANQEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-2-6-17-12(3-1)8-16-18-13(9-21-16)11-4-5-14-15(7-11)20-10-19-14/h1-7,9H,8,10H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole?
4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole has a molecular weight of 296.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 31263495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).