4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

C9H12ClN3OS — CID 2763067

IUPAC4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCN1CCN(c2nc(Cl)c(C=O)s2)CC1
InChIInChI=1S/C9H12ClN3OS/c1-12-2-4-13(5-3-12)9-11-8(10)7(6-14)15-9/h6H,2-5H2,1H3
InChIKeyZOVNOCUBYWVOLX-UHFFFAOYSA-N
MW245.73 g/mol
LogP1.36
Rot. Bonds2

About 4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 2763067) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID2763067
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCN1CCN(c2nc(Cl)c(C=O)s2)CC1
InChIInChI=1S/C9H12ClN3OS/c1-12-2-4-13(5-3-12)9-11-8(10)7(6-14)15-9/h6H,2-5H2,1H3
InChIKeyZOVNOCUBYWVOLX-UHFFFAOYSA-N
XLogP1.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 2763067) is 4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is CN1CCN(c2nc(Cl)c(C=O)s2)CC1.
What is the InChIKey of 4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZOVNOCUBYWVOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c1-12-2-4-13(5-3-12)9-11-8(10)7(6-14)15-9/h6H,2-5H2,1H3.
What are the key properties of 4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 245.73 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 2763067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).