methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate

C8H10N2O3S — CID 667794

IUPACmethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
SMILESCOC(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C8H10N2O3S/c1-13-7(12)3-2-6(11)10-8-9-4-5-14-8/h4-5H,2-3H2,1H3,(H,9,10,11)
InChIKeyJDWOYXXSBRCZBU-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.03
Rot. Bonds4

About methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate

methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate (PubChem CID 667794) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
PubChem CID667794
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Namemethyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
SMILESCOC(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C8H10N2O3S/c1-13-7(12)3-2-6(11)10-8-9-4-5-14-8/h4-5H,2-3H2,1H3,(H,9,10,11)
InChIKeyJDWOYXXSBRCZBU-UHFFFAOYSA-N
XLogP1.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
The IUPAC name of methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate (CID 667794) is methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate is COC(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
The InChIKey is JDWOYXXSBRCZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-13-7(12)3-2-6(11)10-8-9-4-5-14-8/h4-5H,2-3H2,1H3,(H,9,10,11).
What are the key properties of methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate?
methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate has a molecular weight of 214.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate is sourced from PubChem (CID 667794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).