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

C27H26N4OS2 — CID 18553885

IUPAC3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(C)c(CSc2nnc(Cn3c(=O)sc4ccccc43)n2CCc2ccccc2)c1
InChIInChI=1S/C27H26N4OS2/c1-19-12-13-20(2)22(16-19)18-33-26-29-28-25(30(26)15-14-21-8-4-3-5-9-21)17-31-23-10-6-7-11-24(23)34-27(31)32/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyNETNBGNFYGMNEF-UHFFFAOYSA-N
MW486.67 g/mol
LogP5.85
Rot. Bonds8

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

3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 18553885) has the molecular formula C27H26N4OS2 and a molecular weight of 486.67 g/mol. Its IUPAC name is 3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID18553885
Molecular FormulaC27H26N4OS2
Molecular Weight486.67 g/mol
Exact Mass486.15
IUPAC Name3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(C)c(CSc2nnc(Cn3c(=O)sc4ccccc43)n2CCc2ccccc2)c1
InChIInChI=1S/C27H26N4OS2/c1-19-12-13-20(2)22(16-19)18-33-26-29-28-25(30(26)15-14-21-8-4-3-5-9-21)17-31-23-10-6-7-11-24(23)34-27(31)32/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyNETNBGNFYGMNEF-UHFFFAOYSA-N
XLogP5.85
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 18553885) is 3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is Cc1ccc(C)c(CSc2nnc(Cn3c(=O)sc4ccccc43)n2CCc2ccccc2)c1.
What is the InChIKey of 3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is NETNBGNFYGMNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS2/c1-19-12-13-20(2)22(16-19)18-33-26-29-28-25(30(26)15-14-21-8-4-3-5-9-21)17-31-23-10-6-7-11-24(23)34-27(31)32/h3-13,16H,14-15,17-18H2,1-2H3.
What are the key properties of 3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 486.67 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 18553885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).