2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole

C17H16N4S3 — CID 96529941

IUPAC2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole
SMILESC[C@H](Cc1nc2ccccc2s1)Sc1nnc(-c2cccs2)n1C
InChIInChI=1S/C17H16N4S3/c1-11(10-15-18-12-6-3-4-7-13(12)24-15)23-17-20-19-16(21(17)2)14-8-5-9-22-14/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyXJCCOTGCJRQIDY-LLVKDONJSA-N
MW372.54 g/mol
LogP4.88
Rot. Bonds5

About 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole

2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole (PubChem CID 96529941) has the molecular formula C17H16N4S3 and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole
PubChem CID96529941
Molecular FormulaC17H16N4S3
Molecular Weight372.54 g/mol
Exact Mass372.05
IUPAC Name2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole
SMILESC[C@H](Cc1nc2ccccc2s1)Sc1nnc(-c2cccs2)n1C
InChIInChI=1S/C17H16N4S3/c1-11(10-15-18-12-6-3-4-7-13(12)24-15)23-17-20-19-16(21(17)2)14-8-5-9-22-14/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyXJCCOTGCJRQIDY-LLVKDONJSA-N
XLogP4.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725459
2-[2-(3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
CID 6500135
5-[1-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567766
6-chloro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 2811221
(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol
CID 96958224
(2R)-2-chloropropanoic acid;2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 161441258
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16608867
(2S)-3-(4-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 34273250
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1375456
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole?
The IUPAC name of 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole (CID 96529941) is 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole is C[C@H](Cc1nc2ccccc2s1)Sc1nnc(-c2cccs2)n1C.
What is the InChIKey of 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole?
The InChIKey is XJCCOTGCJRQIDY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N4S3/c1-11(10-15-18-12-6-3-4-7-13(12)24-15)23-17-20-19-16(21(17)2)14-8-5-9-22-14/h3-9,11H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole?
2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole has a molecular weight of 372.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzothiazole is sourced from PubChem (CID 96529941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).