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

C12H16N2O3S — CID 76992697

IUPAC2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)Cc1cnc(C)s1
InChIInChI=1S/C12H16N2O3S/c1-7(8(2)12(16)17)11(15)14(4)6-10-5-13-9(3)18-10/h5H,6H2,1-4H3,(H,16,17)
InChIKeyZAOZEQJDTNBIGD-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.83
Rot. Bonds4

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

2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76992697) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID76992697
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)Cc1cnc(C)s1
InChIInChI=1S/C12H16N2O3S/c1-7(8(2)12(16)17)11(15)14(4)6-10-5-13-9(3)18-10/h5H,6H2,1-4H3,(H,16,17)
InChIKeyZAOZEQJDTNBIGD-UHFFFAOYSA-N
XLogP1.83
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
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-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid (CID 76992697) is 2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)Cc1cnc(C)s1.
What is the InChIKey of 2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZAOZEQJDTNBIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(8(2)12(16)17)11(15)14(4)6-10-5-13-9(3)18-10/h5H,6H2,1-4H3,(H,16,17).
What are the key properties of 2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).