2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid

C8H9NO4S — CID 156622008

IUPAC2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid
SMILESCOC(C=O)(Cc1cscn1)C(=O)O
InChIInChI=1S/C8H9NO4S/c1-13-8(4-10,7(11)12)2-6-3-14-5-9-6/h3-5H,2H2,1H3,(H,11,12)
InChIKeyYYFVQBDNTAXOIY-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.35
Rot. Bonds5

About 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid

2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 156622008) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid
PubChem CID156622008
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid
SMILESCOC(C=O)(Cc1cscn1)C(=O)O
InChIInChI=1S/C8H9NO4S/c1-13-8(4-10,7(11)12)2-6-3-14-5-9-6/h3-5H,2H2,1H3,(H,11,12)
InChIKeyYYFVQBDNTAXOIY-UHFFFAOYSA-N
XLogP0.35
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,3-dimethyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 68831374
2-(aminomethyl)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 106488537
1,3-thiazol-4-ylmethyl acetate
CID 45117618
methyl 2,2-dimethyl-3-(1,3-thiazol-4-ylmethylamino)propanoate
CID 75501528
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 106487757
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054
4-(2,2,2-trichloroethyl)-1,3-thiazole
CID 90764072
2,2-dimethyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 119249357
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoate;hydrochloride
CID 156702107
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-4-yl)propanoic acid
CID 106490246
methyl (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoate;dihydrochloride
CID 70073965

Frequently Asked Questions

What is the IUPAC name of 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid (CID 156622008) is 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid is COC(C=O)(Cc1cscn1)C(=O)O.
What is the InChIKey of 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid?
The InChIKey is YYFVQBDNTAXOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-13-8(4-10,7(11)12)2-6-3-14-5-9-6/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid?
2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 215.23 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-2-methoxy-3-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 156622008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).