(Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid

C10H14N2O2S — CID 22451404

IUPAC(Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid
SMILESCCCC/C=C(\C(=O)O)c1csc(N)n1
InChIInChI=1S/C10H14N2O2S/c1-2-3-4-5-7(9(13)14)8-6-15-10(11)12-8/h5-6H,2-4H2,1H3,(H2,11,12)(H,13,14)/b7-5-
InChIKeyXTWRWJJJAQITKI-ALCCZGGFSA-N
MW226.30 g/mol
LogP2.38
Rot. Bonds5

About (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid

(Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid (PubChem CID 22451404) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid
PubChem CID22451404
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name(Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid
SMILESCCCC/C=C(\C(=O)O)c1csc(N)n1
InChIInChI=1S/C10H14N2O2S/c1-2-3-4-5-7(9(13)14)8-6-15-10(11)12-8/h5-6H,2-4H2,1H3,(H2,11,12)(H,13,14)/b7-5-
InChIKeyXTWRWJJJAQITKI-ALCCZGGFSA-N
XLogP2.38
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid?
The IUPAC name of (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid (CID 22451404) is (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid.
What is the SMILES notation for (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid?
The canonical SMILES for (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid is CCCC/C=C(\C(=O)O)c1csc(N)n1.
What is the InChIKey of (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid?
The InChIKey is XTWRWJJJAQITKI-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-2-3-4-5-7(9(13)14)8-6-15-10(11)12-8/h5-6H,2-4H2,1H3,(H2,11,12)(H,13,14)/b7-5-.
What are the key properties of (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid?
(Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-amino-1,3-thiazol-4-yl)hept-2-enoic acid is sourced from PubChem (CID 22451404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).