2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

C20H20N4S2 — CID 155811081

IUPAC2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCC(C)c1ccc(Cn2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C20H20N4S2/c1-14(2)16-9-7-15(8-10-16)11-24-12-17(22-23-24)13-25-20-21-18-5-3-4-6-19(18)26-20/h3-10,12,14H,11,13H2,1-2H3
InChIKeyCMJUCKFZEMBNGG-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.35
Rot. Bonds6

About 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 155811081) has the molecular formula C20H20N4S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID155811081
Molecular FormulaC20H20N4S2
Molecular Weight380.54 g/mol
Exact Mass380.11
IUPAC Name2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCC(C)c1ccc(Cn2cc(CSc3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C20H20N4S2/c1-14(2)16-9-7-15(8-10-16)11-24-12-17(22-23-24)13-25-20-21-18-5-3-4-6-19(18)26-20/h3-10,12,14H,11,13H2,1-2H3
InChIKeyCMJUCKFZEMBNGG-UHFFFAOYSA-N
XLogP5.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155537893
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
CID 57382433
2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 103054998
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 41456966
2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 27921871
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 46083444
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 155811081) is 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is CC(C)c1ccc(Cn2cc(CSc3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is CMJUCKFZEMBNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S2/c1-14(2)16-9-7-15(8-10-16)11-24-12-17(22-23-24)13-25-20-21-18-5-3-4-6-19(18)26-20/h3-10,12,14H,11,13H2,1-2H3.
What are the key properties of 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 380.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 155811081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).