3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

C20H20N4OS2 — CID 5307356

IUPAC3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SC(C)C
InChIInChI=1S/C20H20N4OS2/c1-13(2)26-19-22-21-18(24(19)15-9-5-4-8-14(15)3)12-23-16-10-6-7-11-17(16)27-20(23)25/h4-11,13H,12H2,1-3H3
InChIKeyYTRBMXMWRSYVKU-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.50
Rot. Bonds5

About 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 5307356) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID5307356
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SC(C)C
InChIInChI=1S/C20H20N4OS2/c1-13(2)26-19-22-21-18(24(19)15-9-5-4-8-14(15)3)12-23-16-10-6-7-11-17(16)27-20(23)25/h4-11,13H,12H2,1-3H3
InChIKeyYTRBMXMWRSYVKU-UHFFFAOYSA-N
XLogP4.50
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 5307356) is 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SC(C)C.
What is the InChIKey of 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is YTRBMXMWRSYVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-13(2)26-19-22-21-18(24(19)15-9-5-4-8-14(15)3)12-23-16-10-6-7-11-17(16)27-20(23)25/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 396.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5307356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).