6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole

C20H16N2S2 — CID 125469311

IUPAC6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
SMILESCCSc1cccc(-c2ccc3nc(-c4cccnc4)sc3c2)c1
InChIInChI=1S/C20H16N2S2/c1-2-23-17-7-3-5-14(11-17)15-8-9-18-19(12-15)24-20(22-18)16-6-4-10-21-13-16/h3-13H,2H2,1H3
InChIKeyHPYSOFKCCWYBIC-UHFFFAOYSA-N
MW348.50 g/mol
LogP6.14
Rot. Bonds4

About 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole

6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole (PubChem CID 125469311) has the molecular formula C20H16N2S2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole.

Molecular Properties

Compound Name6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
PubChem CID125469311
Molecular FormulaC20H16N2S2
Molecular Weight348.50 g/mol
Exact Mass348.08
IUPAC Name6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
SMILESCCSc1cccc(-c2ccc3nc(-c4cccnc4)sc3c2)c1
InChIInChI=1S/C20H16N2S2/c1-2-23-17-7-3-5-14(11-17)15-8-9-18-19(12-15)24-20(22-18)16-6-4-10-21-13-16/h3-13H,2H2,1H3
InChIKeyHPYSOFKCCWYBIC-UHFFFAOYSA-N
XLogP6.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole?
The IUPAC name of 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole (CID 125469311) is 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole.
What is the SMILES notation for 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole?
The canonical SMILES for 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole is CCSc1cccc(-c2ccc3nc(-c4cccnc4)sc3c2)c1.
What is the InChIKey of 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole?
The InChIKey is HPYSOFKCCWYBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2S2/c1-2-23-17-7-3-5-14(11-17)15-8-9-18-19(12-15)24-20(22-18)16-6-4-10-21-13-16/h3-13H,2H2,1H3.
What are the key properties of 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole?
6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole has a molecular weight of 348.50 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanylphenyl)-2-pyridin-3-yl-1,3-benzothiazole is sourced from PubChem (CID 125469311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).