4-bromo-6-propan-2-yl-1,3-benzothiazole

C10H10BrNS — CID 90896467

IUPAC4-bromo-6-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1cc(Br)c2ncsc2c1
InChIInChI=1S/C10H10BrNS/c1-6(2)7-3-8(11)10-9(4-7)13-5-12-10/h3-6H,1-2H3
InChIKeyVLCFMYUIEWIESD-UHFFFAOYSA-N
MW256.17 g/mol
LogP4.18
Rot. Bonds1

About 4-bromo-6-propan-2-yl-1,3-benzothiazole

4-bromo-6-propan-2-yl-1,3-benzothiazole (PubChem CID 90896467) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 4-bromo-6-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name4-bromo-6-propan-2-yl-1,3-benzothiazole
PubChem CID90896467
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name4-bromo-6-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1cc(Br)c2ncsc2c1
InChIInChI=1S/C10H10BrNS/c1-6(2)7-3-8(11)10-9(4-7)13-5-12-10/h3-6H,1-2H3
InChIKeyVLCFMYUIEWIESD-UHFFFAOYSA-N
XLogP4.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 4-bromo-6-propan-2-yl-1,3-benzothiazole (CID 90896467) is 4-bromo-6-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 4-bromo-6-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 4-bromo-6-propan-2-yl-1,3-benzothiazole is CC(C)c1cc(Br)c2ncsc2c1.
What is the InChIKey of 4-bromo-6-propan-2-yl-1,3-benzothiazole?
The InChIKey is VLCFMYUIEWIESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c1-6(2)7-3-8(11)10-9(4-7)13-5-12-10/h3-6H,1-2H3.
What are the key properties of 4-bromo-6-propan-2-yl-1,3-benzothiazole?
4-bromo-6-propan-2-yl-1,3-benzothiazole has a molecular weight of 256.17 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 90896467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).