4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde

C9H6N2O2S — CID 82396036

IUPAC4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2cscn2)c[nH]1
InChIInChI=1S/C9H6N2O2S/c12-3-7-1-6(2-10-7)9(13)8-4-14-5-11-8/h1-5,10H
InChIKeyOXASKGZVJHSRNN-UHFFFAOYSA-N
MW206.23 g/mol
LogP1.51
Rot. Bonds3

About 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde

4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 82396036) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde
PubChem CID82396036
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2cscn2)c[nH]1
InChIInChI=1S/C9H6N2O2S/c12-3-7-1-6(2-10-7)9(13)8-4-14-5-11-8/h1-5,10H
InChIKeyOXASKGZVJHSRNN-UHFFFAOYSA-N
XLogP1.51
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde (CID 82396036) is 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde is O=Cc1cc(C(=O)c2cscn2)c[nH]1.
What is the InChIKey of 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is OXASKGZVJHSRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c12-3-7-1-6(2-10-7)9(13)8-4-14-5-11-8/h1-5,10H.
What are the key properties of 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde?
4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 206.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82396036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).