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

C14H8BrNOS — CID 95930223

IUPAC2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(-c3cccc(Br)c3)sc2c1
InChIInChI=1S/C14H8BrNOS/c15-11-3-1-2-10(7-11)14-16-12-5-4-9(8-17)6-13(12)18-14/h1-8H
InChIKeyNQVKQJYVVXQVEK-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.54
Rot. Bonds2

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

2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde (PubChem CID 95930223) has the molecular formula C14H8BrNOS and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
PubChem CID95930223
Molecular FormulaC14H8BrNOS
Molecular Weight318.20 g/mol
Exact Mass316.95
IUPAC Name2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(-c3cccc(Br)c3)sc2c1
InChIInChI=1S/C14H8BrNOS/c15-11-3-1-2-10(7-11)14-16-12-5-4-9(8-17)6-13(12)18-14/h1-8H
InChIKeyNQVKQJYVVXQVEK-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-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930219
2-(3-bromophenyl)-6-chloro-1,3-benzothiazole
CID 95910629
2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930228
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719
2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1,3-benzothiazole-6-carbaldehyde
CID 144775740
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
3-bromobenzaldehyde;hydrobromide
CID 87841856
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
CID 141259148
3-bromobenzaldehyde;ethane
CID 91121301

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
The IUPAC name of 2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde (CID 95930223) is 2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde.
What is the SMILES notation for 2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
The canonical SMILES for 2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde is O=Cc1ccc2nc(-c3cccc(Br)c3)sc2c1.
What is the InChIKey of 2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
The InChIKey is NQVKQJYVVXQVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNOS/c15-11-3-1-2-10(7-11)14-16-12-5-4-9(8-17)6-13(12)18-14/h1-8H.
What are the key properties of 2-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
2-(3-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-(3-bromophenyl)-1,3-benzothiazole-6-carbaldehyde is sourced from PubChem (CID 95930223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).