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

C18H16N4OS2 — CID 2516206

IUPAC2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCOc1cccc(-c2nnc(SCc3nc4ccccc4s3)n2C)c1
InChIInChI=1S/C18H16N4OS2/c1-22-17(12-6-5-7-13(10-12)23-2)20-21-18(22)24-11-16-19-14-8-3-4-9-15(14)25-16/h3-10H,11H2,1-2H3
InChIKeyJLBUIVMRZYNOEZ-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.39
Rot. Bonds5

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

2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2516206) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID2516206
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCOc1cccc(-c2nnc(SCc3nc4ccccc4s3)n2C)c1
InChIInChI=1S/C18H16N4OS2/c1-22-17(12-6-5-7-13(10-12)23-2)20-21-18(22)24-11-16-19-14-8-3-4-9-15(14)25-16/h3-10H,11H2,1-2H3
InChIKeyJLBUIVMRZYNOEZ-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 2516206) is 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is COc1cccc(-c2nnc(SCc3nc4ccccc4s3)n2C)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is JLBUIVMRZYNOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-22-17(12-6-5-7-13(10-12)23-2)20-21-18(22)24-11-16-19-14-8-3-4-9-15(14)25-16/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 368.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2516206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).