4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid

C15H24N2O4S — CID 3142838

IUPAC4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid
SMILESCCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(N)n1
InChIInChI=1S/C15H24N2O4S/c1-3-5-6-8-15(9-7-12(18)19,13(20)21-4-2)11-10-22-14(16)17-11/h10H,3-9H2,1-2H3,(H2,16,17)(H,18,19)
InChIKeyDBUXGYALXRVZFQ-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.97
Rot. Bonds10

About 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid

4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid (PubChem CID 3142838) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid
PubChem CID3142838
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid
SMILESCCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(N)n1
InChIInChI=1S/C15H24N2O4S/c1-3-5-6-8-15(9-7-12(18)19,13(20)21-4-2)11-10-22-14(16)17-11/h10H,3-9H2,1-2H3,(H2,16,17)(H,18,19)
InChIKeyDBUXGYALXRVZFQ-UHFFFAOYSA-N
XLogP2.97
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid (CID 3142838) is 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid is CCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(N)n1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid?
The InChIKey is DBUXGYALXRVZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-3-5-6-8-15(9-7-12(18)19,13(20)21-4-2)11-10-22-14(16)17-11/h10H,3-9H2,1-2H3,(H2,16,17)(H,18,19).
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid?
4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid has a molecular weight of 328.43 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonylnonanoic acid is sourced from PubChem (CID 3142838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).