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

C19H18N4OS2 — CID 5307735

IUPAC3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C19H18N4OS2/c1-13(2)25-18-21-20-17(23(18)14-8-4-3-5-9-14)12-22-15-10-6-7-11-16(15)26-19(22)24/h3-11,13H,12H2,1-2H3
InChIKeyZCGBZAAFUIVOKT-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.19
Rot. Bonds5

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

3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (PubChem CID 5307735) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
PubChem CID5307735
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C19H18N4OS2/c1-13(2)25-18-21-20-17(23(18)14-8-4-3-5-9-14)12-22-15-10-6-7-11-16(15)26-19(22)24/h3-11,13H,12H2,1-2H3
InChIKeyZCGBZAAFUIVOKT-UHFFFAOYSA-N
XLogP4.19
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (CID 5307735) is 3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is CC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is ZCGBZAAFUIVOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-13(2)25-18-21-20-17(23(18)14-8-4-3-5-9-14)12-22-15-10-6-7-11-16(15)26-19(22)24/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 382.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5307735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).