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

C21H16N4S3 — CID 27737642

IUPAC2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(Cc3cccs3)nnc2SCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H16N4S3/c1-2-7-15(8-3-1)25-19(13-16-9-6-12-26-16)23-24-21(25)27-14-20-22-17-10-4-5-11-18(17)28-20/h1-12H,13-14H2
InChIKeyUMGHPMOBLPJIOF-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.82
Rot. Bonds6

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

2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 27737642) has the molecular formula C21H16N4S3 and a molecular weight of 420.59 g/mol. Its IUPAC name is 2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
PubChem CID27737642
Molecular FormulaC21H16N4S3
Molecular Weight420.59 g/mol
Exact Mass420.05
IUPAC Name2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
SMILESc1ccc(-n2c(Cc3cccs3)nnc2SCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H16N4S3/c1-2-7-15(8-3-1)25-19(13-16-9-6-12-26-16)23-24-21(25)27-14-20-22-17-10-4-5-11-18(17)28-20/h1-12H,13-14H2
InChIKeyUMGHPMOBLPJIOF-UHFFFAOYSA-N
XLogP5.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-methyl-5-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 51330306
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 40567723
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2345708
[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104631183
1-(2,6-difluorophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 60500005
N-cyclopropyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659734
2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38117858
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
N-pentyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670199
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55363441
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169817
1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2972997

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 27737642) is 2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is c1ccc(-n2c(Cc3cccs3)nnc2SCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is UMGHPMOBLPJIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S3/c1-2-7-15(8-3-1)25-19(13-16-9-6-12-26-16)23-24-21(25)27-14-20-22-17-10-4-5-11-18(17)28-20/h1-12H,13-14H2.
What are the key properties of 2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?
2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 420.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 27737642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).