2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid

C12H15N3O4S — CID 77009199

IUPAC2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCc1cscn1
InChIInChI=1S/C12H15N3O4S/c1-7(8(2)11(17)18)10(16)15-12(19)13-4-3-9-5-20-6-14-9/h5-6H,3-4H2,1-2H3,(H,17,18)(H2,13,15,16,19)
InChIKeyDECRBOICQCEVMV-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.93
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid (PubChem CID 77009199) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid
PubChem CID77009199
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCc1cscn1
InChIInChI=1S/C12H15N3O4S/c1-7(8(2)11(17)18)10(16)15-12(19)13-4-3-9-5-20-6-14-9/h5-6H,3-4H2,1-2H3,(H,17,18)(H2,13,15,16,19)
InChIKeyDECRBOICQCEVMV-UHFFFAOYSA-N
XLogP0.93
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid (CID 77009199) is 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCCc1cscn1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid?
The InChIKey is DECRBOICQCEVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7(8(2)11(17)18)10(16)15-12(19)13-4-3-9-5-20-6-14-9/h5-6H,3-4H2,1-2H3,(H,17,18)(H2,13,15,16,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]but-2-enoic acid is sourced from PubChem (CID 77009199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).