2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole

C20H16N2OS2 — CID 45273731

IUPAC2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole
SMILESCOc1ccc(C(Sc2nc3ccccc3s2)c2cccnc2)cc1
InChIInChI=1S/C20H16N2OS2/c1-23-16-10-8-14(9-11-16)19(15-5-4-12-21-13-15)25-20-22-17-6-2-3-7-18(17)24-20/h2-13,19H,1H3
InChIKeyBWXCRJRBGSICNQ-UHFFFAOYSA-N
MW364.50 g/mol
LogP5.58
Rot. Bonds5

About 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole

2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole (PubChem CID 45273731) has the molecular formula C20H16N2OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole
PubChem CID45273731
Molecular FormulaC20H16N2OS2
Molecular Weight364.50 g/mol
Exact Mass364.07
IUPAC Name2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole
SMILESCOc1ccc(C(Sc2nc3ccccc3s2)c2cccnc2)cc1
InChIInChI=1S/C20H16N2OS2/c1-23-16-10-8-14(9-11-16)19(15-5-4-12-21-13-15)25-20-22-17-6-2-3-7-18(17)24-20/h2-13,19H,1H3
InChIKeyBWXCRJRBGSICNQ-UHFFFAOYSA-N
XLogP5.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole (CID 45273731) is 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole is COc1ccc(C(Sc2nc3ccccc3s2)c2cccnc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole?
The InChIKey is BWXCRJRBGSICNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS2/c1-23-16-10-8-14(9-11-16)19(15-5-4-12-21-13-15)25-20-22-17-6-2-3-7-18(17)24-20/h2-13,19H,1H3.
What are the key properties of 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole?
2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole has a molecular weight of 364.50 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 45273731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).