2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H16N2O3S — CID 110461265

IUPAC2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESC/C=C/C=C/C(=O)NCCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H16N2O3S/c1-3-4-5-6-10(16)14-8-7-11-15-9(2)12(19-11)13(17)18/h3-6H,7-8H2,1-2H3,(H,14,16)(H,17,18)/b4-3+,6-5+
InChIKeyDWEWUXOTGVXSAM-VNKDHWASSA-N
MW280.35 g/mol
LogP1.94
Rot. Bonds6

About 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 110461265) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID110461265
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESC/C=C/C=C/C(=O)NCCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H16N2O3S/c1-3-4-5-6-10(16)14-8-7-11-15-9(2)12(19-11)13(17)18/h3-6H,7-8H2,1-2H3,(H,14,16)(H,17,18)/b4-3+,6-5+
InChIKeyDWEWUXOTGVXSAM-VNKDHWASSA-N
XLogP1.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 110461265) is 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is C/C=C/C=C/C(=O)NCCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DWEWUXOTGVXSAM-VNKDHWASSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-4-5-6-10(16)14-8-7-11-15-9(2)12(19-11)13(17)18/h3-6H,7-8H2,1-2H3,(H,14,16)(H,17,18)/b4-3+,6-5+.
What are the key properties of 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 110461265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).