2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

C21H16N4OS2 — CID 40567723

IUPAC2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCc1occc1-c1nnc(SCc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C21H16N4OS2/c1-14-16(11-12-26-14)20-23-24-21(25(20)15-7-3-2-4-8-15)27-13-19-22-17-9-5-6-10-18(17)28-19/h2-12H,13H2,1H3
InChIKeyXYCSCVXPGGEZBU-UHFFFAOYSA-N
MW404.52 g/mol
LogP5.74
Rot. Bonds5

About 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 40567723) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID40567723
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC Name2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESCc1occc1-c1nnc(SCc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C21H16N4OS2/c1-14-16(11-12-26-14)20-23-24-21(25(20)15-7-3-2-4-8-15)27-13-19-22-17-9-5-6-10-18(17)28-19/h2-12H,13H2,1H3
InChIKeyXYCSCVXPGGEZBU-UHFFFAOYSA-N
XLogP5.74
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 27737642
3-ethyl-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46528670
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2345708
3-(2-methylfuran-3-yl)-5-(2-methylsulfonylethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 51142941
2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37104169
5-(2-chlorophenyl)-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661633
1-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35361840
2-(4-bromophenyl)-5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 29351684
methyl 5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 40567749
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 2558458
N-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571398
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 40567723) is 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is Cc1occc1-c1nnc(SCc2nc3ccccc3s2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is XYCSCVXPGGEZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c1-14-16(11-12-26-14)20-23-24-21(25(20)15-7-3-2-4-8-15)27-13-19-22-17-9-5-6-10-18(17)28-19/h2-12H,13H2,1H3.
What are the key properties of 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 404.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 40567723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).