2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde

C9H12N2OS — CID 115088378

IUPAC2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde
SMILESO=CCc1csc(C2CCCN2)n1
InChIInChI=1S/C9H12N2OS/c12-5-3-7-6-13-9(11-7)8-2-1-4-10-8/h5-6,8,10H,1-4H2
InChIKeyZWVSHACSAXAJND-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.31
Rot. Bonds3

About 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde

2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde (PubChem CID 115088378) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde
PubChem CID115088378
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde
SMILESO=CCc1csc(C2CCCN2)n1
InChIInChI=1S/C9H12N2OS/c12-5-3-7-6-13-9(11-7)8-2-1-4-10-8/h5-6,8,10H,1-4H2
InChIKeyZWVSHACSAXAJND-UHFFFAOYSA-N
XLogP1.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R)-pyrrolidin-2-yl]-1,3-thiazol-4-yl]ethanamine
CID 82670556
2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)ethanamine
CID 83292303
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088374
2-[2-(thian-3-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088245
2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088243
ethyl 2-[(2R)-pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 40611193
4-cyclopentyl-2-piperidin-2-yl-1,3-thiazole
CID 62634064
2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde
CID 115077838
4-(4-methyl-1,3-dioxetan-2-yl)-2-pyrrolidin-2-yl-1,3-thiazole
CID 67579600
N-cyclooctyl-2-pyrrolidin-2-yl-1,3-thiazole-4-carboxamide
CID 3698377
4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole
CID 62541943
4-(4-ethoxyphenyl)-2-pyrrolidin-2-yl-1,3-thiazole
CID 62539820

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde?
The IUPAC name of 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde (CID 115088378) is 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde.
What is the SMILES notation for 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde?
The canonical SMILES for 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde is O=CCc1csc(C2CCCN2)n1.
What is the InChIKey of 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde?
The InChIKey is ZWVSHACSAXAJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c12-5-3-7-6-13-9(11-7)8-2-1-4-10-8/h5-6,8,10H,1-4H2.
What are the key properties of 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde?
2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde has a molecular weight of 196.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde is sourced from PubChem (CID 115088378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).