4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane

C11H14BrNS — CID 178049044

IUPAC4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane
SMILESCC.Cc1nc2c(Br)c(C)ccc2s1
InChIInChI=1S/C9H8BrNS.C2H6/c1-5-3-4-7-9(8(5)10)11-6(2)12-7;1-2/h3-4H,1-2H3;1-2H3
InChIKeyUBOWPYCMCMNXRS-UHFFFAOYSA-N
MW272.21 g/mol
LogP4.70
Rot. Bonds

About 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane

4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane (PubChem CID 178049044) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane.

Molecular Properties

Compound Name4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane
PubChem CID178049044
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane
SMILESCC.Cc1nc2c(Br)c(C)ccc2s1
InChIInChI=1S/C9H8BrNS.C2H6/c1-5-3-4-7-9(8(5)10)11-6(2)12-7;1-2/h3-4H,1-2H3;1-2H3
InChIKeyUBOWPYCMCMNXRS-UHFFFAOYSA-N
XLogP4.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1,3-Benzothiazol-2-yl)-2-bromoaniline
CID 387948
Benzothiazole, 2,5-dimethyl-
CID 7227
4-(6-bromo-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 10496851
4-(6-Bromo-2-benzothiazolyl)benzenamine
CID 10335228
Benzothiazole, 6-bromo-2-methyl-
CID 138448
2-(4-Bromophenyl)benzothiazole
CID 2320602
Benzothiazole, 2-methyl-5-(trifluoromethyl)-
CID 67857
[3-Bromo-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amine
CID 44342066
[4-(1,3-Benzothiazol-2-yl)-3-bromophenyl]amine
CID 44342071
Benzothiazole, 2-methyl-5-phenyl-
CID 117079
4-Bromo-2-chloro-1,3-benzothiazole
CID 2049865
Upujutoigkmzba-uhfffaoysa-
CID 170900

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane?
The IUPAC name of 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane (CID 178049044) is 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane.
What is the SMILES notation for 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane?
The canonical SMILES for 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane is CC.Cc1nc2c(Br)c(C)ccc2s1.
What is the InChIKey of 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane?
The InChIKey is UBOWPYCMCMNXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS.C2H6/c1-5-3-4-7-9(8(5)10)11-6(2)12-7;1-2/h3-4H,1-2H3;1-2H3.
What are the key properties of 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane?
4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane has a molecular weight of 272.21 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane is sourced from PubChem (CID 178049044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).