1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde

C13H10N2OS — CID 104631548

IUPAC1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C13H10N2OS/c16-9-10-5-6-15(7-10)8-13-14-11-3-1-2-4-12(11)17-13/h1-7,9H,8H2
InChIKeyHSBZMTACRPLXDR-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.96
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde

1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde (PubChem CID 104631548) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde
PubChem CID104631548
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(Cc2nc3ccccc3s2)c1
InChIInChI=1S/C13H10N2OS/c16-9-10-5-6-15(7-10)8-13-14-11-3-1-2-4-12(11)17-13/h1-7,9H,8H2
InChIKeyHSBZMTACRPLXDR-UHFFFAOYSA-N
XLogP2.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.96
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-(1,3-benzothiazol-2-ylmethyl)pyrrol-3-yl]-cyclopropylmethanone
CID 104631554
N-[[1-(1,3-benzothiazol-2-ylmethyl)imidazol-4-yl]methyl]ethanamine
CID 106718699
4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878451
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole
CID 112692363
2-ethyl-1,3-benzothiazole
CID 123878265
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
5-(1,3-benzothiazol-2-ylmethyl)furan-2-carbaldehyde
CID 106886546
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde (CID 104631548) is 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde is O=Cc1ccn(Cc2nc3ccccc3s2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde?
The InChIKey is HSBZMTACRPLXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c16-9-10-5-6-15(7-10)8-13-14-11-3-1-2-4-12(11)17-13/h1-7,9H,8H2.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde?
1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde has a molecular weight of 242.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 104631548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).