2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C13H17N3O3S — CID 66372633

IUPAC2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NC1CC=CCC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H17N3O3S/c1-8(11-16-10(7-20-11)12(17)18)14-13(19)15-9-5-3-2-4-6-9/h2-3,7-9H,4-6H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyMZCZLFAQXHVUJC-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.31
Rot. Bonds4

About 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372633) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372633
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)NC1CC=CCC1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H17N3O3S/c1-8(11-16-10(7-20-11)12(17)18)14-13(19)15-9-5-3-2-4-6-9/h2-3,7-9H,4-6H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyMZCZLFAQXHVUJC-UHFFFAOYSA-N
XLogP2.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372633) is 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)NC1CC=CCC1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MZCZLFAQXHVUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8(11-16-10(7-20-11)12(17)18)14-13(19)15-9-5-3-2-4-6-9/h2-3,7-9H,4-6H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohex-3-en-1-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).