2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H14N4O2S3 — CID 2372853

IUPAC2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C18H14N4O2S3/c23-16(24)11-25-17-21-20-15(22(17)12-6-2-1-3-7-12)10-26-18-19-13-8-4-5-9-14(13)27-18/h1-9H,10-11H2,(H,23,24)
InChIKeyKQXGIPUHEMMTQT-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.35
Rot. Bonds7

About 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2372853) has the molecular formula C18H14N4O2S3 and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2372853
Molecular FormulaC18H14N4O2S3
Molecular Weight414.54 g/mol
Exact Mass414.03
IUPAC Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C18H14N4O2S3/c23-16(24)11-25-17-21-20-15(22(17)12-6-2-1-3-7-12)10-26-18-19-13-8-4-5-9-14(13)27-18/h1-9H,10-11H2,(H,23,24)
InChIKeyKQXGIPUHEMMTQT-UHFFFAOYSA-N
XLogP4.35
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

3-(1,3-Benzothiazol-2-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-amine
CID 2603763
2-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2383579
2-({4-allyl-5-[(1,3-benzothiazol-2-ylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-benzylacetamide
CID 1632798
N,N-dimethyl-2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamide
CID 2055475
2-[(4-Methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2142239
N-1,3-benzothiazol-2-yl-2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2233856
2-[[[5-Methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]thio]methyl]-1,3-benzothiazole
CID 2543587
2-[(4-Phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2572847
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2586350
2-[[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-benzothiazole
CID 2618292
2-[[4-Phenyl-5-(propylthio)-1,2,4-triazol-3-yl]methylthio]-1,3-benzothiazole
CID 4270502
ethyl ({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetate
CID 1045272

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2372853) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KQXGIPUHEMMTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S3/c23-16(24)11-25-17-21-20-15(22(17)12-6-2-1-3-7-12)10-26-18-19-13-8-4-5-9-14(13)27-18/h1-9H,10-11H2,(H,23,24).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 414.54 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2372853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).