2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde

C13H10N2O2S — CID 116968865

IUPAC2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde
SMILESCc1nc2cc(-c3csc(CC=O)n3)ccc2o1
InChIInChI=1S/C13H10N2O2S/c1-8-14-10-6-9(2-3-12(10)17-8)11-7-18-13(15-11)4-5-16/h2-3,5-7H,4H2,1H3
InChIKeyOGHFGZIIDPLCLF-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.00
Rot. Bonds3

About 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde

2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde (PubChem CID 116968865) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde
PubChem CID116968865
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde
SMILESCc1nc2cc(-c3csc(CC=O)n3)ccc2o1
InChIInChI=1S/C13H10N2O2S/c1-8-14-10-6-9(2-3-12(10)17-8)11-7-18-13(15-11)4-5-16/h2-3,5-7H,4H2,1H3
InChIKeyOGHFGZIIDPLCLF-UHFFFAOYSA-N
XLogP3.00
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
CID 116970349
[4-(2-methyl-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]methylhydrazine
CID 116970222
2-[4-(4-methoxy-3,5-dimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968883
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-thiol
CID 116889685
2-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968887
3-(2-methyl-1,3-benzoxazol-5-yl)-1,2-oxazol-5-amine
CID 82492852
2-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazole-4-carboxamide
CID 116892007
2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]acetaldehyde
CID 115222828
2-(6-chloro-2-methyl-1,3-benzoxazol-5-yl)acetaldehyde
CID 83884718
N-methyl-4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-amine
CID 116900562
2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140993
3-[4-(2-methyl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]propan-1-amine
CID 116898105

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde?
The IUPAC name of 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde (CID 116968865) is 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde?
The canonical SMILES for 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde is Cc1nc2cc(-c3csc(CC=O)n3)ccc2o1.
What is the InChIKey of 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde?
The InChIKey is OGHFGZIIDPLCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-8-14-10-6-9(2-3-12(10)17-8)11-7-18-13(15-11)4-5-16/h2-3,5-7H,4H2,1H3.
What are the key properties of 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde?
2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde has a molecular weight of 258.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetaldehyde is sourced from PubChem (CID 116968865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).