4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde

C7H8ClNO2S2 — CID 80692526

IUPAC4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCCSc1nc(Cl)c(C=O)s1
InChIInChI=1S/C7H8ClNO2S2/c1-11-2-3-12-7-9-6(8)5(4-10)13-7/h4H,2-3H2,1H3
InChIKeyFMAUJKVDBNXTJG-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.35
Rot. Bonds5

About 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80692526) has the molecular formula C7H8ClNO2S2 and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde
PubChem CID80692526
Molecular FormulaC7H8ClNO2S2
Molecular Weight237.73 g/mol
Exact Mass236.97
IUPAC Name4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCCSc1nc(Cl)c(C=O)s1
InChIInChI=1S/C7H8ClNO2S2/c1-11-2-3-12-7-9-6(8)5(4-10)13-7/h4H,2-3H2,1H3
InChIKeyFMAUJKVDBNXTJG-UHFFFAOYSA-N
XLogP2.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde (CID 80692526) is 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde is COCCSc1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is FMAUJKVDBNXTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S2/c1-11-2-3-12-7-9-6(8)5(4-10)13-7/h4H,2-3H2,1H3.
What are the key properties of 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 237.73 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methoxyethylsulfanyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80692526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).