2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid

C8H9ClN2O2S — CID 83152490

IUPAC2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid
SMILESC=CCC(Nc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C8H9ClN2O2S/c1-2-3-5(7(12)13)10-8-11-6(9)4-14-8/h2,4-5H,1,3H2,(H,10,11)(H,12,13)
InChIKeyQGSYZIZPYBORQR-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.24
Rot. Bonds5

About 2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid

2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid (PubChem CID 83152490) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid
PubChem CID83152490
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Name2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid
SMILESC=CCC(Nc1nc(Cl)cs1)C(=O)O
InChIInChI=1S/C8H9ClN2O2S/c1-2-3-5(7(12)13)10-8-11-6(9)4-14-8/h2,4-5H,1,3H2,(H,10,11)(H,12,13)
InChIKeyQGSYZIZPYBORQR-UHFFFAOYSA-N
XLogP2.24
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.24
H-Bond Donors ≤ 52
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-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid?
The IUPAC name of 2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid (CID 83152490) is 2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid is C=CCC(Nc1nc(Cl)cs1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid?
The InChIKey is QGSYZIZPYBORQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-2-3-5(7(12)13)10-8-11-6(9)4-14-8/h2,4-5H,1,3H2,(H,10,11)(H,12,13).
What are the key properties of 2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid?
2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid has a molecular weight of 232.69 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-thiazol-2-yl)amino]pent-4-enoic acid is sourced from PubChem (CID 83152490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).