methyl 4-formyl-1,3-thiazole-5-carboxylate

C6H5NO3S — CID 86811589

IUPACmethyl 4-formyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1C=O
InChIInChI=1S/C6H5NO3S/c1-10-6(9)5-4(2-8)7-3-11-5/h2-3H,1H3
InChIKeyASXBZJSWCXNSRT-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.74
Rot. Bonds2

About methyl 4-formyl-1,3-thiazole-5-carboxylate

methyl 4-formyl-1,3-thiazole-5-carboxylate (PubChem CID 86811589) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is methyl 4-formyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-1,3-thiazole-5-carboxylate
PubChem CID86811589
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Namemethyl 4-formyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1C=O
InChIInChI=1S/C6H5NO3S/c1-10-6(9)5-4(2-8)7-3-11-5/h2-3H,1H3
InChIKeyASXBZJSWCXNSRT-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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Related Compounds

5-Thiazolecarboxylic acid, 4-methyl-, ethyl ester
CID 298610
Methyl 5-methylthiazole-4-carboxylate
CID 37818647
Methyl 5-formyl-1,3-thiazole-4-carboxylate
CID 60015572
Ethyl 4-(hydroxymethyl)thiazole-5-carboxylate
CID 71742764
Ethyl 4-formyl-1,3-thiazole-5-carboxylate
CID 85839614
5-(Ethoxycarbonyl)-1,3-thiazole-4-carboxylic acid
CID 117214786
Methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate
CID 130605287
Ethyl 2-bromo-4-formylthiazole-5-carboxylate
CID 155576720
Ethyl 4-(trifluoromethyl)thiazole-5-carboxylate
CID 13593399
4-(Ethoxycarbonyl)-1,3-thiazole-5-carboxylic acid
CID 117214965
Sodium 4-formyl-2-methyl-1,3-thiazole-5-carboxylate
CID 145913698
Methyl 4-methylthiazole-5-carboxylate
CID 676432

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-formyl-1,3-thiazole-5-carboxylate (CID 86811589) is methyl 4-formyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-formyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-formyl-1,3-thiazole-5-carboxylate is COC(=O)c1scnc1C=O.
What is the InChIKey of methyl 4-formyl-1,3-thiazole-5-carboxylate?
The InChIKey is ASXBZJSWCXNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c1-10-6(9)5-4(2-8)7-3-11-5/h2-3H,1H3.
What are the key properties of methyl 4-formyl-1,3-thiazole-5-carboxylate?
methyl 4-formyl-1,3-thiazole-5-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 4-formyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86811589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).