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

C13H17N3O4S — CID 76992035

IUPAC4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCc1nc(NC(=O)NC(=O)C(C)=C(C)C(=O)O)sc1C
InChIInChI=1S/C13H17N3O4S/c1-5-9-8(4)21-13(14-9)16-12(20)15-10(17)6(2)7(3)11(18)19/h5H2,1-4H3,(H,18,19)(H2,14,15,16,17,20)
InChIKeyDESPYCIVWPDYGG-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.08
Rot. Bonds4

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

4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992035) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992035
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCc1nc(NC(=O)NC(=O)C(C)=C(C)C(=O)O)sc1C
InChIInChI=1S/C13H17N3O4S/c1-5-9-8(4)21-13(14-9)16-12(20)15-10(17)6(2)7(3)11(18)19/h5H2,1-4H3,(H,18,19)(H2,14,15,16,17,20)
InChIKeyDESPYCIVWPDYGG-UHFFFAOYSA-N
XLogP2.08
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.08
H-Bond Donors ≤ 53
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 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992035) is 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCc1nc(NC(=O)NC(=O)C(C)=C(C)C(=O)O)sc1C.
What is the InChIKey of 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is DESPYCIVWPDYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-5-9-8(4)21-13(14-9)16-12(20)15-10(17)6(2)7(3)11(18)19/h5H2,1-4H3,(H,18,19)(H2,14,15,16,17,20).
What are the key properties of 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).