3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde

C11H8ClNO2S — CID 15986316

IUPAC3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde
SMILESO=Cc1cccc(Cn2sc(Cl)cc2=O)c1
InChIInChI=1S/C11H8ClNO2S/c12-10-5-11(15)13(16-10)6-8-2-1-3-9(4-8)7-14/h1-5,7H,6H2
InChIKeyCWMFKTYDZNLHGL-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.42
Rot. Bonds3

About 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde

3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde (PubChem CID 15986316) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde
PubChem CID15986316
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde
SMILESO=Cc1cccc(Cn2sc(Cl)cc2=O)c1
InChIInChI=1S/C11H8ClNO2S/c12-10-5-11(15)13(16-10)6-8-2-1-3-9(4-8)7-14/h1-5,7H,6H2
InChIKeyCWMFKTYDZNLHGL-UHFFFAOYSA-N
XLogP2.42
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.42
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 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde?
The IUPAC name of 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde (CID 15986316) is 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde?
The canonical SMILES for 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde is O=Cc1cccc(Cn2sc(Cl)cc2=O)c1.
What is the InChIKey of 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde?
The InChIKey is CWMFKTYDZNLHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-10-5-11(15)13(16-10)6-8-2-1-3-9(4-8)7-14/h1-5,7H,6H2.
What are the key properties of 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde?
3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde has a molecular weight of 253.71 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-oxo-1,2-thiazol-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 15986316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).