2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

C18H16N4OS2 — CID 57382662

IUPAC2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C18H16N4OS2/c1-2-23-15-9-7-14(8-10-15)22-11-13(20-21-22)12-24-18-19-16-5-3-4-6-17(16)25-18/h3-11H,2,12H2,1H3
InChIKeyZEEQJVBCYUFEPD-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.57
Rot. Bonds6

About 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 57382662) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID57382662
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C18H16N4OS2/c1-2-23-15-9-7-14(8-10-15)22-11-13(20-21-22)12-24-18-19-16-5-3-4-6-17(16)25-18/h3-11H,2,12H2,1H3
InChIKeyZEEQJVBCYUFEPD-UHFFFAOYSA-N
XLogP4.57
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 57382662) is 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is CCOc1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is ZEEQJVBCYUFEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-2-23-15-9-7-14(8-10-15)22-11-13(20-21-22)12-24-18-19-16-5-3-4-6-17(16)25-18/h3-11H,2,12H2,1H3.
What are the key properties of 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 368.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 57382662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).