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

C25H21ClN4OS2 — CID 18553882

IUPAC3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nnc(SCc2ccc(Cl)cc2)n1CCc1ccccc1
InChIInChI=1S/C25H21ClN4OS2/c26-20-12-10-19(11-13-20)17-32-24-28-27-23(29(24)15-14-18-6-2-1-3-7-18)16-30-21-8-4-5-9-22(21)33-25(30)31/h1-13H,14-17H2
InChIKeyNDDVRJIGFVVNFT-UHFFFAOYSA-N
MW493.06 g/mol
LogP5.89
Rot. Bonds8

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

3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 18553882) has the molecular formula C25H21ClN4OS2 and a molecular weight of 493.06 g/mol. Its IUPAC name is 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID18553882
Molecular FormulaC25H21ClN4OS2
Molecular Weight493.06 g/mol
Exact Mass492.08
IUPAC Name3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1Cc1nnc(SCc2ccc(Cl)cc2)n1CCc1ccccc1
InChIInChI=1S/C25H21ClN4OS2/c26-20-12-10-19(11-13-20)17-32-24-28-27-23(29(24)15-14-18-6-2-1-3-7-18)16-30-21-8-4-5-9-22(21)33-25(30)31/h1-13H,14-17H2
InChIKeyNDDVRJIGFVVNFT-UHFFFAOYSA-N
XLogP5.89
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.06
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 18553882) is 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1Cc1nnc(SCc2ccc(Cl)cc2)n1CCc1ccccc1.
What is the InChIKey of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is NDDVRJIGFVVNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4OS2/c26-20-12-10-19(11-13-20)17-32-24-28-27-23(29(24)15-14-18-6-2-1-3-7-18)16-30-21-8-4-5-9-22(21)33-25(30)31/h1-13H,14-17H2.
What are the key properties of 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 493.06 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 18553882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).