4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde

C7H8ClNO2S — CID 80687446

IUPAC4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde
SMILESCCCOc1nc(Cl)c(C=O)s1
InChIInChI=1S/C7H8ClNO2S/c1-2-3-11-7-9-6(8)5(4-10)12-7/h4H,2-3H2,1H3
InChIKeyCOBSPXGBPMMQAA-UHFFFAOYSA-N
MW205.67 g/mol
LogP2.40
Rot. Bonds4

About 4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde

4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde (PubChem CID 80687446) has the molecular formula C7H8ClNO2S and a molecular weight of 205.67 g/mol. Its IUPAC name is 4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde
PubChem CID80687446
Molecular FormulaC7H8ClNO2S
Molecular Weight205.67 g/mol
Exact Mass205.00
IUPAC Name4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde
SMILESCCCOc1nc(Cl)c(C=O)s1
InChIInChI=1S/C7H8ClNO2S/c1-2-3-11-7-9-6(8)5(4-10)12-7/h4H,2-3H2,1H3
InChIKeyCOBSPXGBPMMQAA-UHFFFAOYSA-N
XLogP2.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.67
LogP ≤ 52.40
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-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde (CID 80687446) is 4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde is CCCOc1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde?
The InChIKey is COBSPXGBPMMQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S/c1-2-3-11-7-9-6(8)5(4-10)12-7/h4H,2-3H2,1H3.
What are the key properties of 4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde?
4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde has a molecular weight of 205.67 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propoxy-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).