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

C12H15N3O4S — CID 76992250

IUPAC2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1cnc(C)s1
InChIInChI=1S/C12H15N3O4S/c1-6(7(2)11(17)18)10(16)15-12(19)14-5-9-4-13-8(3)20-9/h4H,5H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGWGJXXDOKRARRO-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.20
Rot. Bonds4

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

2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76992250) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76992250
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1cnc(C)s1
InChIInChI=1S/C12H15N3O4S/c1-6(7(2)11(17)18)10(16)15-12(19)14-5-9-4-13-8(3)20-9/h4H,5H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyGWGJXXDOKRARRO-UHFFFAOYSA-N
XLogP1.20
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 54962472
2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 54962423
2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61280250
2-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325221
4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid
CID 115293006
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)urea
CID 86841626
5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanoic acid
CID 82848419
3,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 86825746
1-[1-(2-methylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86841602
1-(3-acetylphenyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 61481423
5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688301
1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86836959

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 76992250) is 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCc1cnc(C)s1.
What is the InChIKey of 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is GWGJXXDOKRARRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6(7(2)11(17)18)10(16)15-12(19)14-5-9-4-13-8(3)20-9/h4H,5H2,1-3H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 297.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).