1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde

C16H14N2O3S — CID 3325965

IUPAC1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
SMILESCOc1ccc(OC)c(-c2csc(-n3cccc3C=O)n2)c1
InChIInChI=1S/C16H14N2O3S/c1-20-12-5-6-15(21-2)13(8-12)14-10-22-16(17-14)18-7-3-4-11(18)9-19/h3-10H,1-2H3
InChIKeyPXGKRNKBDBJRLJ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.43
Rot. Bonds5

About 1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde

1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde (PubChem CID 3325965) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
PubChem CID3325965
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde
SMILESCOc1ccc(OC)c(-c2csc(-n3cccc3C=O)n2)c1
InChIInChI=1S/C16H14N2O3S/c1-20-12-5-6-15(21-2)13(8-12)14-10-22-16(17-14)18-7-3-4-11(18)9-19/h3-10H,1-2H3
InChIKeyPXGKRNKBDBJRLJ-UHFFFAOYSA-N
XLogP3.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde (CID 3325965) is 1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde is COc1ccc(OC)c(-c2csc(-n3cccc3C=O)n2)c1.
What is the InChIKey of 1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
The InChIKey is PXGKRNKBDBJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-20-12-5-6-15(21-2)13(8-12)14-10-22-16(17-14)18-7-3-4-11(18)9-19/h3-10H,1-2H3.
What are the key properties of 1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde?
1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde has a molecular weight of 314.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 3325965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).