(5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone

C18H19BrN2O4S — CID 122330727

IUPAC(5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESCOc1cc(OC)c(C2SCCN2C(=O)c2cncc(Br)c2)cc1OC
InChIInChI=1S/C18H19BrN2O4S/c1-23-14-8-16(25-3)15(24-2)7-13(14)18-21(4-5-26-18)17(22)11-6-12(19)10-20-9-11/h6-10,18H,4-5H2,1-3H3
InChIKeyNKGMLBNAVHPLJC-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.76
Rot. Bonds5

About (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone

(5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone (PubChem CID 122330727) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
PubChem CID122330727
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name(5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
SMILESCOc1cc(OC)c(C2SCCN2C(=O)c2cncc(Br)c2)cc1OC
InChIInChI=1S/C18H19BrN2O4S/c1-23-14-8-16(25-3)15(24-2)7-13(14)18-21(4-5-26-18)17(22)11-6-12(19)10-20-9-11/h6-10,18H,4-5H2,1-3H3
InChIKeyNKGMLBNAVHPLJC-UHFFFAOYSA-N
XLogP3.76
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone (CID 122330727) is (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone is COc1cc(OC)c(C2SCCN2C(=O)c2cncc(Br)c2)cc1OC.
What is the InChIKey of (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
The InChIKey is NKGMLBNAVHPLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-23-14-8-16(25-3)15(24-2)7-13(14)18-21(4-5-26-18)17(22)11-6-12(19)10-20-9-11/h6-10,18H,4-5H2,1-3H3.
What are the key properties of (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone?
(5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone has a molecular weight of 439.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 122330727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).