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

C11H13N3O5S — CID 106381948

IUPAC2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C11H13N3O5S/c1-5(6(2)9(16)17)8(15)14-10(18)12-3-7-4-20-11(19)13-7/h4H,3H2,1-2H3,(H,13,19)(H,16,17)(H2,12,14,15,18)
InChIKeyWUNAPDMJGHWQAB-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.18
Rot. Bonds4

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

2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid (PubChem CID 106381948) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid
PubChem CID106381948
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C11H13N3O5S/c1-5(6(2)9(16)17)8(15)14-10(18)12-3-7-4-20-11(19)13-7/h4H,3H2,1-2H3,(H,13,19)(H,16,17)(H2,12,14,15,18)
InChIKeyWUNAPDMJGHWQAB-UHFFFAOYSA-N
XLogP0.18
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.18
H-Bond Donors ≤ 54
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-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid (CID 106381948) is 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid?
The InChIKey is WUNAPDMJGHWQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-5(6(2)9(16)17)8(15)14-10(18)12-3-7-4-20-11(19)13-7/h4H,3H2,1-2H3,(H,13,19)(H,16,17)(H2,12,14,15,18).
What are the key properties of 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid has a molecular weight of 299.31 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]but-2-enoic acid is sourced from PubChem (CID 106381948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).