2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

C21H16N4OS2 — CID 2386422

IUPAC2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESc1ccc(Cn2c(SCc3nc4ccccc4s3)nnc2-c2ccco2)cc1
InChIInChI=1S/C21H16N4OS2/c1-2-7-15(8-3-1)13-25-20(17-10-6-12-26-17)23-24-21(25)27-14-19-22-16-9-4-5-11-18(16)28-19/h1-12H,13-14H2
InChIKeyCXJQOMGZPJXBQP-UHFFFAOYSA-N
MW404.52 g/mol
LogP5.49
Rot. Bonds6

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2386422) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID2386422
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC Name2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESc1ccc(Cn2c(SCc3nc4ccccc4s3)nnc2-c2ccco2)cc1
InChIInChI=1S/C21H16N4OS2/c1-2-7-15(8-3-1)13-25-20(17-10-6-12-26-17)23-24-21(25)27-14-19-22-16-9-4-5-11-18(16)28-19/h1-12H,13-14H2
InChIKeyCXJQOMGZPJXBQP-UHFFFAOYSA-N
XLogP5.49
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 2386422) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is c1ccc(Cn2c(SCc3nc4ccccc4s3)nnc2-c2ccco2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is CXJQOMGZPJXBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-2-7-15(8-3-1)13-25-20(17-10-6-12-26-17)23-24-21(25)27-14-19-22-16-9-4-5-11-18(16)28-19/h1-12H,13-14H2.
What are the key properties of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 404.52 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2386422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).