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

C15H18N4OS2 — CID 18553823

IUPAC3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C15H18N4OS2/c1-4-10(2)21-14-17-16-13(18(14)3)9-19-11-7-5-6-8-12(11)22-15(19)20/h5-8,10H,4,9H2,1-3H3
InChIKeySSMKAQUFVGXOHA-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.13
Rot. Bonds5

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

3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (PubChem CID 18553823) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
PubChem CID18553823
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one
SMILESCCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIInChI=1S/C15H18N4OS2/c1-4-10(2)21-14-17-16-13(18(14)3)9-19-11-7-5-6-8-12(11)22-15(19)20/h5-8,10H,4,9H2,1-3H3
InChIKeySSMKAQUFVGXOHA-UHFFFAOYSA-N
XLogP3.13
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(5-butan-2-ylsulfanyl-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-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 5308571
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-[[4-(2-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 5307356
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
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
ethyl (2S)-2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 41044132
3-[[5-benzylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
CID 18553877
ethyl 2-[[4-(4-methoxyphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 16800768
ethyl 2-[[4-(3-chlorophenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 18553966
ethyl 2-[[2-[[5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 18553875

Frequently Asked Questions

What is the IUPAC name of 3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one (CID 18553823) is 3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is CCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1C.
What is the InChIKey of 3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is SSMKAQUFVGXOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-4-10(2)21-14-17-16-13(18(14)3)9-19-11-7-5-6-8-12(11)22-15(19)20/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one?
3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 334.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 18553823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).