methyl 3-formyl-2H-1,3-thiazole-2-carboxylate

C6H7NO3S — CID 57290458

IUPACmethyl 3-formyl-2H-1,3-thiazole-2-carboxylate
SMILESCOC(=O)C1SC=CN1C=O
InChIInChI=1S/C6H7NO3S/c1-10-6(9)5-7(4-8)2-3-11-5/h2-5H,1H3
InChIKeyPIMMJFODTUMGGF-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.16
Rot. Bonds2

About methyl 3-formyl-2H-1,3-thiazole-2-carboxylate

methyl 3-formyl-2H-1,3-thiazole-2-carboxylate (PubChem CID 57290458) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is methyl 3-formyl-2H-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-2H-1,3-thiazole-2-carboxylate
PubChem CID57290458
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Namemethyl 3-formyl-2H-1,3-thiazole-2-carboxylate
SMILESCOC(=O)C1SC=CN1C=O
InChIInChI=1S/C6H7NO3S/c1-10-6(9)5-7(4-8)2-3-11-5/h2-5H,1H3
InChIKeyPIMMJFODTUMGGF-UHFFFAOYSA-N
XLogP0.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.16
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 methyl 3-formyl-2H-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 3-formyl-2H-1,3-thiazole-2-carboxylate (CID 57290458) is methyl 3-formyl-2H-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 3-formyl-2H-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 3-formyl-2H-1,3-thiazole-2-carboxylate is COC(=O)C1SC=CN1C=O.
What is the InChIKey of methyl 3-formyl-2H-1,3-thiazole-2-carboxylate?
The InChIKey is PIMMJFODTUMGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c1-10-6(9)5-7(4-8)2-3-11-5/h2-5H,1H3.
What are the key properties of methyl 3-formyl-2H-1,3-thiazole-2-carboxylate?
methyl 3-formyl-2H-1,3-thiazole-2-carboxylate has a molecular weight of 173.19 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-2H-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 57290458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).