ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate

C23H31NO4S — CID 145369462

IUPACethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCC1C=CC=C(OCC(=O)c2nc(C(=O)OCC)cs2)C=C1
InChIInChI=1S/C23H31NO4S/c1-3-5-6-7-8-9-11-18-12-10-13-19(15-14-18)28-16-21(25)22-24-20(17-29-22)23(26)27-4-2/h10,12-15,17-18H,3-9,11,16H2,1-2H3
InChIKeyRENJZMBCKTTWDX-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.90
Rot. Bonds13

About ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate (PubChem CID 145369462) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate
PubChem CID145369462
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Nameethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCC1C=CC=C(OCC(=O)c2nc(C(=O)OCC)cs2)C=C1
InChIInChI=1S/C23H31NO4S/c1-3-5-6-7-8-9-11-18-12-10-13-19(15-14-18)28-16-21(25)22-24-20(17-29-22)23(26)27-4-2/h10,12-15,17-18H,3-9,11,16H2,1-2H3
InChIKeyRENJZMBCKTTWDX-UHFFFAOYSA-N
XLogP5.90
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate 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 ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate (CID 145369462) is ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate is CCCCCCCCC1C=CC=C(OCC(=O)c2nc(C(=O)OCC)cs2)C=C1.
What is the InChIKey of ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RENJZMBCKTTWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-3-5-6-7-8-9-11-18-12-10-13-19(15-14-18)28-16-21(25)22-24-20(17-29-22)23(26)27-4-2/h10,12-15,17-18H,3-9,11,16H2,1-2H3.
What are the key properties of ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate has a molecular weight of 417.57 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-octylcyclohepta-1,3,6-trien-1-yl)oxyacetyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 145369462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).