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

C25H22N4OS2 — CID 18553911

IUPAC3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2C)cc1
InChIInChI=1S/C25H22N4OS2/c1-17-11-13-19(14-12-17)16-31-24-27-26-23(29(24)20-8-4-3-7-18(20)2)15-28-21-9-5-6-10-22(21)32-25(28)30/h3-14H,15-16H2,1-2H3
InChIKeyQNDIWMJFVXDXKH-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.60
Rot. Bonds6

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

3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 18553911) has the molecular formula C25H22N4OS2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID18553911
Molecular FormulaC25H22N4OS2
Molecular Weight458.61 g/mol
Exact Mass458.12
IUPAC Name3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2C)cc1
InChIInChI=1S/C25H22N4OS2/c1-17-11-13-19(14-12-17)16-31-24-27-26-23(29(24)20-8-4-3-7-18(20)2)15-28-21-9-5-6-10-22(21)32-25(28)30/h3-14H,15-16H2,1-2H3
InChIKeyQNDIWMJFVXDXKH-UHFFFAOYSA-N
XLogP5.60
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.60
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-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 18553911) is 3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is Cc1ccc(CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2C)cc1.
What is the InChIKey of 3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is QNDIWMJFVXDXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS2/c1-17-11-13-19(14-12-17)16-31-24-27-26-23(29(24)20-8-4-3-7-18(20)2)15-28-21-9-5-6-10-22(21)32-25(28)30/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 458.61 g/mol, XLogP of 5.60, 6 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-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 18553911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).