methyl 2-formyl-1,3-thiazole-4-carboxylate

C6H5NO3S — CID 15953680

IUPACmethyl 2-formyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C=O)n1
InChIInChI=1S/C6H5NO3S/c1-10-6(9)4-3-11-5(2-8)7-4/h2-3H,1H3
InChIKeyMYVFZBRIMAKBEP-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.74
Rot. Bonds2

About methyl 2-formyl-1,3-thiazole-4-carboxylate

methyl 2-formyl-1,3-thiazole-4-carboxylate (PubChem CID 15953680) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is methyl 2-formyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-1,3-thiazole-4-carboxylate
PubChem CID15953680
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Namemethyl 2-formyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C=O)n1
InChIInChI=1S/C6H5NO3S/c1-10-6(9)4-3-11-5(2-8)7-4/h2-3H,1H3
InChIKeyMYVFZBRIMAKBEP-UHFFFAOYSA-N
XLogP0.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-formyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-formyl-1,3-thiazole-4-carboxylate (CID 15953680) is methyl 2-formyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-formyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-formyl-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C=O)n1.
What is the InChIKey of methyl 2-formyl-1,3-thiazole-4-carboxylate?
The InChIKey is MYVFZBRIMAKBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c1-10-6(9)4-3-11-5(2-8)7-4/h2-3H,1H3.
What are the key properties of methyl 2-formyl-1,3-thiazole-4-carboxylate?
methyl 2-formyl-1,3-thiazole-4-carboxylate has a molecular weight of 171.18 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 15953680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).