ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde

C11H18N2OS — CID 145305584

IUPACethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde
SMILESCC.O=Cc1cnc(CN2CCCC2)s1
InChIInChI=1S/C9H12N2OS.C2H6/c12-7-8-5-10-9(13-8)6-11-3-1-2-4-11;1-2/h5,7H,1-4,6H2;1-2H3
InChIKeyVGVVCYSSPUIQKO-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.58
Rot. Bonds3

About ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde

ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 145305584) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Nameethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID145305584
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Nameethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde
SMILESCC.O=Cc1cnc(CN2CCCC2)s1
InChIInChI=1S/C9H12N2OS.C2H6/c12-7-8-5-10-9(13-8)6-11-3-1-2-4-11;1-2/h5,7H,1-4,6H2;1-2H3
InChIKeyVGVVCYSSPUIQKO-UHFFFAOYSA-N
XLogP2.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.58
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

2-Methyl-1,3-thiazole-5-carbaldehyde
CID 13934728
2-(Propan-2-yl)-1,3-thiazole-5-carbaldehyde
CID 45083848
2-Ethyl-1,3-thiazole-5-carbaldehyde
CID 45121743
2-Tert-butyl-1,3-thiazole-5-carbaldehyde
CID 45792401
2-(5-Formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile
CID 57441007
2-(1,3-Thiazol-2-yl)-1,3-thiazole-5-carbaldehyde
CID 58503981
2-(2-Methylpropyl)-1,3-thiazole-5-carbaldehyde
CID 61282885
5-Formyl-1,3-thiazole-2-carbonitrile
CID 131273602
(2-Propyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 71929554
2-(2-Fluoropropan-2-yl)thiazole-5-carbaldehyde
CID 84766430
3,8-Dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde
CID 145332387
2-[[1-(3-Fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 170950858

Frequently Asked Questions

What is the IUPAC name of ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde (CID 145305584) is ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde is CC.O=Cc1cnc(CN2CCCC2)s1.
What is the InChIKey of ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is VGVVCYSSPUIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS.C2H6/c12-7-8-5-10-9(13-8)6-11-3-1-2-4-11;1-2/h5,7H,1-4,6H2;1-2H3.
What are the key properties of ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde?
ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 226.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 145305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).