1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde

C14H11BrN2OS — CID 3830955

IUPAC1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESCCc1cc(Br)c2nc(-n3cccc3C=O)sc2c1
InChIInChI=1S/C14H11BrN2OS/c1-2-9-6-11(15)13-12(7-9)19-14(16-13)17-5-3-4-10(17)8-18/h3-8H,2H2,1H3
InChIKeyYMOATLNKYZZSGU-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.22
Rot. Bonds3

About 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde

1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (PubChem CID 3830955) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
PubChem CID3830955
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESCCc1cc(Br)c2nc(-n3cccc3C=O)sc2c1
InChIInChI=1S/C14H11BrN2OS/c1-2-9-6-11(15)13-12(7-9)19-14(16-13)17-5-3-4-10(17)8-18/h3-8H,2H2,1H3
InChIKeyYMOATLNKYZZSGU-UHFFFAOYSA-N
XLogP4.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3332257
1-(5-bromo-4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3777037
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3784448
1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3159622
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde
CID 50742382
1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde
CID 50742381
8-bromo-6-ethylquinoline
CID 19381206
1-(5-bromopyrimidin-2-yl)pyrrole-2-carbaldehyde
CID 3657299
1-(4-bromo-2-fluorophenyl)pyrrole-2-carbaldehyde
CID 3444369
1-(6-bromonaphthalen-2-yl)pyrrole-2-carbaldehyde
CID 81259601
1-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
CID 3776135
N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine
CID 4279301

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (CID 3830955) is 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is CCc1cc(Br)c2nc(-n3cccc3C=O)sc2c1.
What is the InChIKey of 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The InChIKey is YMOATLNKYZZSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c1-2-9-6-11(15)13-12(7-9)19-14(16-13)17-5-3-4-10(17)8-18/h3-8H,2H2,1H3.
What are the key properties of 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde has a molecular weight of 335.23 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 3830955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).