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

C11H15ClN2OS — CID 80687257

IUPAC4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC1CCCCCN1c1nc(Cl)c(C=O)s1
InChIInChI=1S/C11H15ClN2OS/c1-8-5-3-2-4-6-14(8)11-13-10(12)9(7-15)16-11/h7-8H,2-6H2,1H3
InChIKeyJLNYXFVLKXLIKT-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.38
Rot. Bonds2

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

4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80687257) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID80687257
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC1CCCCCN1c1nc(Cl)c(C=O)s1
InChIInChI=1S/C11H15ClN2OS/c1-8-5-3-2-4-6-14(8)11-13-10(12)9(7-15)16-11/h7-8H,2-6H2,1H3
InChIKeyJLNYXFVLKXLIKT-UHFFFAOYSA-N
XLogP3.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.38
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-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde (CID 80687257) is 4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde is CC1CCCCCN1c1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is JLNYXFVLKXLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-8-5-3-2-4-6-14(8)11-13-10(12)9(7-15)16-11/h7-8H,2-6H2,1H3.
What are the key properties of 4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 258.77 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).