3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal

C8H10ClNOS — CID 130672815

IUPAC3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1csc(Cl)n1
InChIInChI=1S/C8H10ClNOS/c1-8(2,5-11)3-6-4-12-7(9)10-6/h4-5H,3H2,1-2H3
InChIKeyOYFASYUBHIOAHU-UHFFFAOYSA-N
MW203.69 g/mol
LogP2.56
Rot. Bonds3

About 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal

3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal (PubChem CID 130672815) has the molecular formula C8H10ClNOS and a molecular weight of 203.69 g/mol. Its IUPAC name is 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal
PubChem CID130672815
Molecular FormulaC8H10ClNOS
Molecular Weight203.69 g/mol
Exact Mass203.02
IUPAC Name3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1csc(Cl)n1
InChIInChI=1S/C8H10ClNOS/c1-8(2,5-11)3-6-4-12-7(9)10-6/h4-5H,3H2,1-2H3
InChIKeyOYFASYUBHIOAHU-UHFFFAOYSA-N
XLogP2.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.69
LogP ≤ 52.56
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-chloro-1,3-thiazol-4-yl)ethanamine
CID 70439393
(2-chloro-1,3-thiazol-4-yl)methanesulfonamide
CID 130552751
3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
CID 14181025
1-N-(2-chloro-1,3-thiazol-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 130734575
3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
CID 130705947
3-[(2-chloro-1,3-thiazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 130552627
1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea
CID 88760654
2-chloro-N-(2-methylsulfonylethyl)-1,3-thiazol-4-amine
CID 130693836
N-[(2-chloro-1,3-thiazol-4-yl)methyl]-2-fluoro-2-(2-fluorophenyl)propanamide
CID 167907363
2-chloro-4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole
CID 130552477
1-[(2-chloro-1,3-thiazol-4-yl)methyl]-3-methyl-1,3-diazinan-2-one
CID 130774576
4-[(2-chloro-1,3-thiazol-4-yl)methyl]-4-(3,3-dimethylbutan-2-yloxycarbonyl)piperidine-1-carboxylic acid
CID 175171244

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal?
The IUPAC name of 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal (CID 130672815) is 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal is CC(C)(C=O)Cc1csc(Cl)n1.
What is the InChIKey of 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal?
The InChIKey is OYFASYUBHIOAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNOS/c1-8(2,5-11)3-6-4-12-7(9)10-6/h4-5H,3H2,1-2H3.
What are the key properties of 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal?
3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal has a molecular weight of 203.69 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-1,3-thiazol-4-yl)-2,2-dimethylpropanal is sourced from PubChem (CID 130672815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).