4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide

C18H17BrN2O2S — CID 44667483

IUPAC4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide
SMILESBr.CCCc1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)ccn1
InChIInChI=1S/C18H16N2O2S.BrH/c1-2-3-14-8-13(6-7-19-14)18-20-15(10-23-18)12-4-5-16-17(9-12)22-11-21-16;/h4-10H,2-3,11H2,1H3;1H
InChIKeyCJMYQGFZTLEZGA-UHFFFAOYSA-N
MW405.32 g/mol
LogP5.13
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide

4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide (PubChem CID 44667483) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide
PubChem CID44667483
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide
SMILESBr.CCCc1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)ccn1
InChIInChI=1S/C18H16N2O2S.BrH/c1-2-3-14-8-13(6-7-19-14)18-20-15(10-23-18)12-4-5-16-17(9-12)22-11-21-16;/h4-10H,2-3,11H2,1H3;1H
InChIKeyCJMYQGFZTLEZGA-UHFFFAOYSA-N
XLogP5.13
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide (CID 44667483) is 4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide is Br.CCCc1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)ccn1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide?
The InChIKey is CJMYQGFZTLEZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S.BrH/c1-2-3-14-8-13(6-7-19-14)18-20-15(10-23-18)12-4-5-16-17(9-12)22-11-21-16;/h4-10H,2-3,11H2,1H3;1H.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide?
4-(1,3-benzodioxol-5-yl)-2-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide has a molecular weight of 405.32 g/mol, XLogP of 5.13, 4 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-(2-propyl-4-pyridinyl)-1,3-thiazole;hydrobromide is sourced from PubChem (CID 44667483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).