2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole

C18H16N4OS2 — CID 663538

IUPAC2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole
SMILESCCSc1nc(-c2ccc(OC)cc2)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C18H16N4OS2/c1-3-24-17-20-16(12-8-10-13(23-2)11-9-12)22(21-17)18-19-14-6-4-5-7-15(14)25-18/h4-11H,3H2,1-2H3
InChIKeyXLFXGYUPNVZYAB-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.66
Rot. Bonds5

About 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole

2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole (PubChem CID 663538) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole
PubChem CID663538
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole
SMILESCCSc1nc(-c2ccc(OC)cc2)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C18H16N4OS2/c1-3-24-17-20-16(12-8-10-13(23-2)11-9-12)22(21-17)18-19-14-6-4-5-7-15(14)25-18/h4-11H,3H2,1-2H3
InChIKeyXLFXGYUPNVZYAB-UHFFFAOYSA-N
XLogP4.66
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole (CID 663538) is 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole is CCSc1nc(-c2ccc(OC)cc2)n(-c2nc3ccccc3s2)n1.
What is the InChIKey of 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The InChIKey is XLFXGYUPNVZYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-3-24-17-20-16(12-8-10-13(23-2)11-9-12)22(21-17)18-19-14-6-4-5-7-15(14)25-18/h4-11H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole?
2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole has a molecular weight of 368.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 663538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).