1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde

C11H12N2OS — CID 66410097

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde
SMILESCCc1nc(Cn2ccc(C=O)c2)cs1
InChIInChI=1S/C11H12N2OS/c1-2-11-12-10(8-15-11)6-13-4-3-9(5-13)7-14/h3-5,7-8H,2,6H2,1H3
InChIKeyWMJSNMHBNJWFBK-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.37
Rot. Bonds4

About 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde (PubChem CID 66410097) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde
PubChem CID66410097
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde
SMILESCCc1nc(Cn2ccc(C=O)c2)cs1
InChIInChI=1S/C11H12N2OS/c1-2-11-12-10(8-15-11)6-13-4-3-9(5-13)7-14/h3-5,7-8H,2,6H2,1H3
InChIKeyWMJSNMHBNJWFBK-UHFFFAOYSA-N
XLogP2.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde (CID 66410097) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde is CCc1nc(Cn2ccc(C=O)c2)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is WMJSNMHBNJWFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-2-11-12-10(8-15-11)6-13-4-3-9(5-13)7-14/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 220.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 66410097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).