2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde

C14H8BrNOS — CID 95930219

IUPAC2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(-c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C14H8BrNOS/c15-11-4-2-10(3-5-11)14-16-12-6-1-9(8-17)7-13(12)18-14/h1-8H
InChIKeyWGIMSPGQAHGSGU-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.54
Rot. Bonds2

About 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde

2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde (PubChem CID 95930219) has the molecular formula C14H8BrNOS and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
PubChem CID95930219
Molecular FormulaC14H8BrNOS
Molecular Weight318.20 g/mol
Exact Mass316.95
IUPAC Name2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(-c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C14H8BrNOS/c15-11-4-2-10(3-5-11)14-16-12-6-1-9(8-17)7-13(12)18-14/h1-8H
InChIKeyWGIMSPGQAHGSGU-UHFFFAOYSA-N
XLogP4.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930223
2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930228
2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde
CID 144775740
6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole
CID 100817889
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719
2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-5-carbaldehyde
CID 122424122
6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole
CID 67404846
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
4-[4-[4-[4-[10-[[2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-1,3-benzothiazol-6-yl]oxy]decoxy]phenyl]phenoxy]butyl]-N,N-diphenylaniline;N-(4-bromophenyl)-N-phenyl-4-[6-[8-[4-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]butoxy]phenyl]phenoxy]octoxy]-1,3-benzothiazol-2-yl]aniline;4-(4-formyl-N-[4-[6-[6-[4-(N-phenylanilino)phenoxy]hexoxy]-1,3-benzothiazol-2-yl]phenyl]anilino)benzaldehyde
CID 163685726
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
CID 102552436
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
The IUPAC name of 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde (CID 95930219) is 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde.
What is the SMILES notation for 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
The canonical SMILES for 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde is O=Cc1ccc2nc(-c3ccc(Br)cc3)sc2c1.
What is the InChIKey of 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
The InChIKey is WGIMSPGQAHGSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNOS/c15-11-4-2-10(3-5-11)14-16-12-6-1-9(8-17)7-13(12)18-14/h1-8H.
What are the key properties of 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde has a molecular weight of 318.20 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde is sourced from PubChem (CID 95930219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).