2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole

C18H19NS2 — CID 59651448

IUPAC2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCC(C)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19NS2/c1-3-13(2)15-10-8-14(9-11-15)12-20-18-19-16-6-4-5-7-17(16)21-18/h4-11,13H,3,12H2,1-2H3
InChIKeyMCPJKAHWPIZXHT-UHFFFAOYSA-N
MW313.49 g/mol
LogP6.10
Rot. Bonds5

About 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole

2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 59651448) has the molecular formula C18H19NS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
PubChem CID59651448
Molecular FormulaC18H19NS2
Molecular Weight313.49 g/mol
Exact Mass313.10
IUPAC Name2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
SMILESCCC(C)c1ccc(CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19NS2/c1-3-13(2)15-10-8-14(9-11-15)12-20-18-19-16-6-4-5-7-17(16)21-18/h4-11,13H,3,12H2,1-2H3
InChIKeyMCPJKAHWPIZXHT-UHFFFAOYSA-N
XLogP6.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898874
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-(3-methylbutanoyl)benzohydrazide
CID 9399058
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-cyclohexylmethanol
CID 70165986
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-methyl-N-(1-pyridin-4-ylethyl)benzamide
CID 60571222
2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155811081
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
(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
2-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 2392422
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole (CID 59651448) is 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole is CCC(C)c1ccc(CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is MCPJKAHWPIZXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS2/c1-3-13(2)15-10-8-14(9-11-15)12-20-18-19-16-6-4-5-7-17(16)21-18/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole?
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 313.49 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 59651448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).