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

C18H15FN4OS2 — CID 5308571

IUPAC3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccc(F)c1
InChIInChI=1S/C18H15FN4OS2/c1-22-16(10-23-14-7-2-3-8-15(14)26-18(23)24)20-21-17(22)25-11-12-5-4-6-13(19)9-12/h2-9H,10-11H2,1H3
InChIKeyIQMFIDAAQKSOQB-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.67
Rot. Bonds5

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

3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 5308571) has the molecular formula C18H15FN4OS2 and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
PubChem CID5308571
Molecular FormulaC18H15FN4OS2
Molecular Weight386.48 g/mol
Exact Mass386.07
IUPAC Name3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccc(F)c1
InChIInChI=1S/C18H15FN4OS2/c1-22-16(10-23-14-7-2-3-8-15(14)26-18(23)24)20-21-17(22)25-11-12-5-4-6-13(19)9-12/h2-9H,10-11H2,1H3
InChIKeyIQMFIDAAQKSOQB-UHFFFAOYSA-N
XLogP3.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one with MolForge

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Related Compounds

3-[(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 7113453
3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553877
3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
CID 18553823
3-[[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553882
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16813448
3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553885
3-[[4-(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553911
N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308763
3-[[4-(2-phenylethyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553880
2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 16814249
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 5308571) is 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1cccc(F)c1.
What is the InChIKey of 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
The InChIKey is IQMFIDAAQKSOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4OS2/c1-22-16(10-23-14-7-2-3-8-15(14)26-18(23)24)20-21-17(22)25-11-12-5-4-6-13(19)9-12/h2-9H,10-11H2,1H3.
What are the key properties of 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?
3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 386.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5308571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).