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

C9H13ClN4OS — CID 53273581

IUPAC4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN1CCN(Nc2nc(Cl)c(C=O)s2)CC1
InChIInChI=1S/C9H13ClN4OS/c1-13-2-4-14(5-3-13)12-9-11-8(10)7(6-15)16-9/h6H,2-5H2,1H3,(H,11,12)
InChIKeyZJKDUYITYIOFJU-UHFFFAOYSA-N
MW260.75 g/mol
LogP1.18
Rot. Bonds3

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

4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 53273581) has the molecular formula C9H13ClN4OS and a molecular weight of 260.75 g/mol. Its IUPAC name is 4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID53273581
Molecular FormulaC9H13ClN4OS
Molecular Weight260.75 g/mol
Exact Mass260.05
IUPAC Name4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN1CCN(Nc2nc(Cl)c(C=O)s2)CC1
InChIInChI=1S/C9H13ClN4OS/c1-13-2-4-14(5-3-13)12-9-11-8(10)7(6-15)16-9/h6H,2-5H2,1H3,(H,11,12)
InChIKeyZJKDUYITYIOFJU-UHFFFAOYSA-N
XLogP1.18
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 51.18
H-Bond Donors ≤ 51
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 4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde (CID 53273581) is 4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde is CN1CCN(Nc2nc(Cl)c(C=O)s2)CC1.
What is the InChIKey of 4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZJKDUYITYIOFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4OS/c1-13-2-4-14(5-3-13)12-9-11-8(10)7(6-15)16-9/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 260.75 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methylpiperazin-1-yl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 53273581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).