4,5-di(propan-2-yl)-1,2-benzothiazole

C13H17NS — CID 118099941

IUPAC4,5-di(propan-2-yl)-1,2-benzothiazole
SMILESCC(C)c1ccc2sncc2c1C(C)C
InChIInChI=1S/C13H17NS/c1-8(2)10-5-6-12-11(7-14-15-12)13(10)9(3)4/h5-9H,1-4H3
InChIKeyABVHVJAFVPRBLN-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.54
Rot. Bonds2

About 4,5-di(propan-2-yl)-1,2-benzothiazole

4,5-di(propan-2-yl)-1,2-benzothiazole (PubChem CID 118099941) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name4,5-di(propan-2-yl)-1,2-benzothiazole
PubChem CID118099941
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name4,5-di(propan-2-yl)-1,2-benzothiazole
SMILESCC(C)c1ccc2sncc2c1C(C)C
InChIInChI=1S/C13H17NS/c1-8(2)10-5-6-12-11(7-14-15-12)13(10)9(3)4/h5-9H,1-4H3
InChIKeyABVHVJAFVPRBLN-UHFFFAOYSA-N
XLogP4.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzisothiazole
CID 9225
5-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,2-benzothiazole
CID 11659180
5-Methylbenzo[d]isothiazole
CID 19082356
Naphthothiazolen
CID 46892800
Anthraisothiazole
CID 87452991
5-(2,4-Difluorophenyl)benzo[d]isothiazole
CID 67075296
5-(Trifluoromethyl)benzo[d]isothiazole
CID 84671236
4-Fluoro-7-methyl-1,2-benzothiazole
CID 130064180
4-Fluoro-7-propan-2-yl-1,2-benzothiazole
CID 171807323
4-(2,6-Difluorophenyl)-1,2-benzothiazole
CID 177772376
4-Methyl-6-methylsulfanyl-1,2-benzothiazole
CID 85837769
Naphtho[2,3-d]isothiazole
CID 129702962

Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)-1,2-benzothiazole?
The IUPAC name of 4,5-di(propan-2-yl)-1,2-benzothiazole (CID 118099941) is 4,5-di(propan-2-yl)-1,2-benzothiazole.
What is the SMILES notation for 4,5-di(propan-2-yl)-1,2-benzothiazole?
The canonical SMILES for 4,5-di(propan-2-yl)-1,2-benzothiazole is CC(C)c1ccc2sncc2c1C(C)C.
What is the InChIKey of 4,5-di(propan-2-yl)-1,2-benzothiazole?
The InChIKey is ABVHVJAFVPRBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-8(2)10-5-6-12-11(7-14-15-12)13(10)9(3)4/h5-9H,1-4H3.
What are the key properties of 4,5-di(propan-2-yl)-1,2-benzothiazole?
4,5-di(propan-2-yl)-1,2-benzothiazole has a molecular weight of 219.35 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)-1,2-benzothiazole is sourced from PubChem (CID 118099941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).