1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C26H24N2O3S2 — CID 70685582

IUPAC1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C26H24N2O3S2/c1-2-17-12-22(16-28-14-19(15-28)26(29)30)32-24(17)23-13-27-25(33-23)18-8-10-21(11-9-18)31-20-6-4-3-5-7-20/h3-13,19H,2,14-16H2,1H3,(H,29,30)
InChIKeyDQVODWYBMLOUOV-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.41
Rot. Bonds8

About 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70685582) has the molecular formula C26H24N2O3S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70685582
Molecular FormulaC26H24N2O3S2
Molecular Weight476.62 g/mol
Exact Mass476.12
IUPAC Name1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C26H24N2O3S2/c1-2-17-12-22(16-28-14-19(15-28)26(29)30)32-24(17)23-13-27-25(33-23)18-8-10-21(11-9-18)31-20-6-4-3-5-7-20/h3-13,19H,2,14-16H2,1H3,(H,29,30)
InChIKeyDQVODWYBMLOUOV-UHFFFAOYSA-N
XLogP6.41
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic 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 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70685582) is 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DQVODWYBMLOUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S2/c1-2-17-12-22(16-28-14-19(15-28)26(29)30)32-24(17)23-13-27-25(33-23)18-8-10-21(11-9-18)31-20-6-4-3-5-7-20/h3-13,19H,2,14-16H2,1H3,(H,29,30).
What are the key properties of 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 476.62 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70685582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).