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

C13H10N2OS — CID 3784448

IUPAC1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESCc1ccc2nc(-n3cccc3C=O)sc2c1
InChIInChI=1S/C13H10N2OS/c1-9-4-5-11-12(7-9)17-13(14-11)15-6-2-3-10(15)8-16/h2-8H,1H3
InChIKeyXAKRQKWGOBSLFB-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.21
Rot. Bonds2

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

1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (PubChem CID 3784448) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
PubChem CID3784448
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
SMILESCc1ccc2nc(-n3cccc3C=O)sc2c1
InChIInChI=1S/C13H10N2OS/c1-9-4-5-11-12(7-9)17-13(14-11)15-6-2-3-10(15)8-16/h2-8H,1H3
InChIKeyXAKRQKWGOBSLFB-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.21
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-(1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3159622
1-(4-bromo-6-ethyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde
CID 3830955
2-indol-1-yl-6-methyl-1,3-benzothiazole
CID 15048330
N-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]-2-phenylethanamine
CID 4279301
2-(2,5-dimethylpyrrol-1-yl)-6-methyl-1,3-benzothiazole
CID 774195
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580774
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde
CID 50742382
8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 82017635
N-[(6-methyl-1,3-benzothiazol-2-yl)amino]formamide
CID 20696220
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
2-fluoro-6-methyl-1,3-benzothiazole
CID 23270279

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde (CID 3784448) is 1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is Cc1ccc2nc(-n3cccc3C=O)sc2c1.
What is the InChIKey of 1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
The InChIKey is XAKRQKWGOBSLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-9-4-5-11-12(7-9)17-13(14-11)15-6-2-3-10(15)8-16/h2-8H,1H3.
What are the key properties of 1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde?
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde has a molecular weight of 242.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzothiazol-2-yl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 3784448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).