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

C12H16N2O3S — CID 76992577

IUPAC4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCc1nc(NC(=O)C(C)=C(C)C(=O)O)sc1C
InChIInChI=1S/C12H16N2O3S/c1-5-9-8(4)18-12(13-9)14-10(15)6(2)7(3)11(16)17/h5H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyFWABRUYHANPWBP-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.37
Rot. Bonds4

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

4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992577) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992577
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCc1nc(NC(=O)C(C)=C(C)C(=O)O)sc1C
InChIInChI=1S/C12H16N2O3S/c1-5-9-8(4)18-12(13-9)14-10(15)6(2)7(3)11(16)17/h5H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyFWABRUYHANPWBP-UHFFFAOYSA-N
XLogP2.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.37
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 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992577) is 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCc1nc(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)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is FWABRUYHANPWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-5-9-8(4)18-12(13-9)14-10(15)6(2)7(3)11(16)17/h5H2,1-4H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 268.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).