4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde

C9H6ClNO2S — CID 82128291

IUPAC4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde
SMILESCc1nc(-c2ccc(Cl)s2)c(C=O)o1
InChIInChI=1S/C9H6ClNO2S/c1-5-11-9(6(4-12)13-5)7-2-3-8(10)14-7/h2-4H,1H3
InChIKeyUOICOOWTYFESJM-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.18
Rot. Bonds2

About 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde

4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde (PubChem CID 82128291) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde
PubChem CID82128291
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde
SMILESCc1nc(-c2ccc(Cl)s2)c(C=O)o1
InChIInChI=1S/C9H6ClNO2S/c1-5-11-9(6(4-12)13-5)7-2-3-8(10)14-7/h2-4H,1H3
InChIKeyUOICOOWTYFESJM-UHFFFAOYSA-N
XLogP3.18
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.18
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 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde (CID 82128291) is 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde is Cc1nc(-c2ccc(Cl)s2)c(C=O)o1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde?
The InChIKey is UOICOOWTYFESJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c1-5-11-9(6(4-12)13-5)7-2-3-8(10)14-7/h2-4H,1H3.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde?
4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde has a molecular weight of 227.67 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-methyl-1,3-oxazole-5-carbaldehyde is sourced from PubChem (CID 82128291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).