4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde

C12H18ClNO2S — CID 80687175

IUPAC4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde
SMILESCCCCCCC(C)Oc1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H18ClNO2S/c1-3-4-5-6-7-9(2)16-12-14-11(13)10(8-15)17-12/h8-9H,3-7H2,1-2H3
InChIKeyPOGYUZYJBNNXOY-UHFFFAOYSA-N
MW275.80 g/mol
LogP4.35
Rot. Bonds8

About 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde

4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde (PubChem CID 80687175) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde
PubChem CID80687175
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde
SMILESCCCCCCC(C)Oc1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H18ClNO2S/c1-3-4-5-6-7-9(2)16-12-14-11(13)10(8-15)17-12/h8-9H,3-7H2,1-2H3
InChIKeyPOGYUZYJBNNXOY-UHFFFAOYSA-N
XLogP4.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(2-methylpentoxy)-1,3-thiazole-5-carbaldehyde
CID 103284055
4-chloro-2-(4-propylphenoxy)-1,3-thiazole-5-carbaldehyde
CID 80687178
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80623930
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
4-chloro-2-(3-methylbut-3-enoxy)-1,3-thiazole-5-carbaldehyde
CID 114470261
4-chloro-5-methyl-6-octan-2-yloxypyrimidine
CID 55231392
3-methyl-4-octan-2-yloxybenzaldehyde
CID 79117369
6-bromo-2-octan-2-yloxypyrimidin-4-amine
CID 116797551
N-ethyl-4-methoxy-6-octan-2-yloxy-1,3,5-triazin-2-amine
CID 80861953
5-chloro-6-octan-2-yloxypyridine-3-carboxylic acid
CID 43127392
di(octan-2-yloxy)-oxophosphanium;molybdenum
CID 162055001

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde (CID 80687175) is 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde is CCCCCCC(C)Oc1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde?
The InChIKey is POGYUZYJBNNXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-4-5-6-7-9(2)16-12-14-11(13)10(8-15)17-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde?
4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde has a molecular weight of 275.80 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-octan-2-yloxy-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).