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

C14H12N2OS — CID 3332257

IUPAC1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESCCc1ccc2nc(-n3cccc3C=O)sc2c1
InChIInChI=1S/C14H12N2OS/c1-2-10-5-6-12-13(8-10)18-14(15-12)16-7-3-4-11(16)9-17/h3-9H,2H2,1H3
InChIKeyLKLJWOSXQNXWLO-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.46
Rot. Bonds3

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

1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (PubChem CID 3332257) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
PubChem CID3332257
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESCCc1ccc2nc(-n3cccc3C=O)sc2c1
InChIInChI=1S/C14H12N2OS/c1-2-10-5-6-12-13(8-10)18-14(15-12)16-7-3-4-11(16)9-17/h3-9H,2H2,1H3
InChIKeyLKLJWOSXQNXWLO-UHFFFAOYSA-N
XLogP3.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.46
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-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3784448
1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3830955
1-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3159622
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
6-ethyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 108781505
N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine
CID 4279301
6-ethyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081540
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
CID 108756307
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (CID 3332257) is 1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is CCc1ccc2nc(-n3cccc3C=O)sc2c1.
What is the InChIKey of 1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The InChIKey is LKLJWOSXQNXWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-2-10-5-6-12-13(8-10)18-14(15-12)16-7-3-4-11(16)9-17/h3-9H,2H2,1H3.
What are the key properties of 1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde has a molecular weight of 256.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 3332257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).