2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde

C12H11NOS — CID 115091749

IUPAC2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde
SMILESCc1cccc(-c2ncc(CC=O)s2)c1
InChIInChI=1S/C12H11NOS/c1-9-3-2-4-10(7-9)12-13-8-11(15-12)5-6-14/h2-4,6-8H,5H2,1H3
InChIKeyMWXMJBURTXTMBV-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.86
Rot. Bonds3

About 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde

2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde (PubChem CID 115091749) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde
PubChem CID115091749
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde
SMILESCc1cccc(-c2ncc(CC=O)s2)c1
InChIInChI=1S/C12H11NOS/c1-9-3-2-4-10(7-9)12-13-8-11(15-12)5-6-14/h2-4,6-8H,5H2,1H3
InChIKeyMWXMJBURTXTMBV-UHFFFAOYSA-N
XLogP2.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]acetaldehyde
CID 115091752
N-[[2-(3-methylphenyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422567
2-(2-pyridin-3-yl-1,3-thiazol-5-yl)acetaldehyde
CID 115091325
2-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]acetaldehyde
CID 115091914
1-[2-(3-methylphenyl)-1,3-thiazol-5-yl]ethanol
CID 62651210
N-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 61280364
methyl-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]azanide
CID 59280479
3-[5-(methylaminomethyl)-1,3-thiazol-2-yl]phenol
CID 61282920
2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-2-oxoacetaldehyde
CID 12748654
[2-(3-fluorophenyl)-1,3-thiazol-5-yl]methanamine
CID 61280947
5-(chloromethyl)-2-(3-methoxyphenyl)-1,3-thiazole;hydrochloride
CID 54759132
2-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,3-thiazole
CID 174954862

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde (CID 115091749) is 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde is Cc1cccc(-c2ncc(CC=O)s2)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde?
The InChIKey is MWXMJBURTXTMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-9-3-2-4-10(7-9)12-13-8-11(15-12)5-6-14/h2-4,6-8H,5H2,1H3.
What are the key properties of 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde?
2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde has a molecular weight of 217.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-1,3-thiazol-5-yl]acetaldehyde is sourced from PubChem (CID 115091749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).