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

C10H12N2O4S — CID 106379548

IUPAC2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C10H12N2O4S/c1-5(6(2)9(14)15)8(13)11-3-7-4-17-10(16)12-7/h4H,3H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)
InChIKeyYHKKJZSVEYDTPN-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.47
Rot. Bonds4

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

2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (PubChem CID 106379548) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
PubChem CID106379548
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C10H12N2O4S/c1-5(6(2)9(14)15)8(13)11-3-7-4-17-10(16)12-7/h4H,3H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)
InChIKeyYHKKJZSVEYDTPN-UHFFFAOYSA-N
XLogP0.47
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)methylamino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid (CID 106379548) is 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
The InChIKey is YHKKJZSVEYDTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-5(6(2)9(14)15)8(13)11-3-7-4-17-10(16)12-7/h4H,3H2,1-2H3,(H,11,13)(H,12,16)(H,14,15).
What are the key properties of 2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]but-2-enoic acid has a molecular weight of 256.28 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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)methylamino]but-2-enoic acid is sourced from PubChem (CID 106379548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).