4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde

C10H12ClN3O2S — CID 102889369

IUPAC4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCN1CCCN(c2nc(Cl)c(C=O)s2)CC1=O
InChIInChI=1S/C10H12ClN3O2S/c1-13-3-2-4-14(5-8(13)16)10-12-9(11)7(6-15)17-10/h6H,2-5H2,1H3
InChIKeyWQUUSTDRJAYABY-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.28
Rot. Bonds2

About 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 102889369) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID102889369
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.74 g/mol
Exact Mass273.03
IUPAC Name4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCN1CCCN(c2nc(Cl)c(C=O)s2)CC1=O
InChIInChI=1S/C10H12ClN3O2S/c1-13-3-2-4-14(5-8(13)16)10-12-9(11)7(6-15)17-10/h6H,2-5H2,1H3
InChIKeyWQUUSTDRJAYABY-UHFFFAOYSA-N
XLogP1.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.28
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-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde (CID 102889369) is 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde is CN1CCCN(c2nc(Cl)c(C=O)s2)CC1=O.
What is the InChIKey of 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is WQUUSTDRJAYABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-13-3-2-4-14(5-8(13)16)10-12-9(11)7(6-15)17-10/h6H,2-5H2,1H3.
What are the key properties of 4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 273.74 g/mol, XLogP of 1.28, 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-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 102889369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).