4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde

C8H9BrN2OS — CID 146036086

IUPAC4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCCC2)nc1Br
InChIInChI=1S/C8H9BrN2OS/c9-7-6(5-12)13-8(10-7)11-3-1-2-4-11/h5H,1-4H2
InChIKeyKLUSMPFCKFAPMN-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.32
Rot. Bonds2

About 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde

4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 146036086) has the molecular formula C8H9BrN2OS and a molecular weight of 261.14 g/mol. Its IUPAC name is 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde
PubChem CID146036086
Molecular FormulaC8H9BrN2OS
Molecular Weight261.14 g/mol
Exact Mass259.96
IUPAC Name4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CCCC2)nc1Br
InChIInChI=1S/C8H9BrN2OS/c9-7-6(5-12)13-8(10-7)11-3-1-2-4-11/h5H,1-4H2
InChIKeyKLUSMPFCKFAPMN-UHFFFAOYSA-N
XLogP2.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.32
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 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde (CID 146036086) is 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CCCC2)nc1Br.
What is the InChIKey of 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is KLUSMPFCKFAPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2OS/c9-7-6(5-12)13-8(10-7)11-3-1-2-4-11/h5H,1-4H2.
What are the key properties of 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde?
4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 261.14 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 146036086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).