methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate

C9H9NO4S — CID 142419980

IUPACmethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ncc(C)s1
InChIInChI=1S/C9H9NO4S/c1-5-4-10-8(15-5)6(11)3-7(12)9(13)14-2/h4H,3H2,1-2H3
InChIKeyRCUHKCQRIHUWNS-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.77
Rot. Bonds4

About methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate

methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate (PubChem CID 142419980) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate
PubChem CID142419980
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Namemethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)c1ncc(C)s1
InChIInChI=1S/C9H9NO4S/c1-5-4-10-8(15-5)6(11)3-7(12)9(13)14-2/h4H,3H2,1-2H3
InChIKeyRCUHKCQRIHUWNS-UHFFFAOYSA-N
XLogP0.77
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate?
The IUPAC name of methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate (CID 142419980) is methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)c1ncc(C)s1.
What is the InChIKey of methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate?
The InChIKey is RCUHKCQRIHUWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-5-4-10-8(15-5)6(11)3-7(12)9(13)14-2/h4H,3H2,1-2H3.
What are the key properties of methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate?
methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate has a molecular weight of 227.24 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 142419980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).