2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O3S — CID 114264989

IUPAC2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCCCNC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-3-4-5-6-13-12(18)14-8(2)10-15-9(7-19-10)11(16)17/h3,7-8H,1,4-6H2,2H3,(H,16,17)(H2,13,14,18)
InChIKeyVLLGGGVDMLHWJH-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.17
Rot. Bonds7

About 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 114264989) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID114264989
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCCCNC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-3-4-5-6-13-12(18)14-8(2)10-15-9(7-19-10)11(16)17/h3,7-8H,1,4-6H2,2H3,(H,16,17)(H2,13,14,18)
InChIKeyVLLGGGVDMLHWJH-UHFFFAOYSA-N
XLogP2.17
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 114264989) is 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is C=CCCCNC(=O)NC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VLLGGGVDMLHWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-4-5-6-13-12(18)14-8(2)10-15-9(7-19-10)11(16)17/h3,7-8H,1,4-6H2,2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114264989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).