2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid

C11H14N2O3S — CID 76992576

IUPAC2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1cnc(C)s1
InChIInChI=1S/C11H14N2O3S/c1-6(7(2)11(15)16)10(14)13-5-9-4-12-8(3)17-9/h4H,5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHDTDMDDLUNNOJJ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.49
Rot. Bonds4

About 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 76992576) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID76992576
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1cnc(C)s1
InChIInChI=1S/C11H14N2O3S/c1-6(7(2)11(15)16)10(14)13-5-9-4-12-8(3)17-9/h4H,5H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHDTDMDDLUNNOJJ-UHFFFAOYSA-N
XLogP1.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
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-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid (CID 76992576) is 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCc1cnc(C)s1.
What is the InChIKey of 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is HDTDMDDLUNNOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-6(7(2)11(15)16)10(14)13-5-9-4-12-8(3)17-9/h4H,5H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).