2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid

C22H23NO4S — CID 155021776

IUPAC2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cccc(C3C4CCC5CCC(C(=O)O)(C4)CC53)c2)n1
InChIInChI=1S/C22H23NO4S/c24-20(25)17-11-28-19(23-17)14-3-1-2-13(8-14)18-15-5-4-12-6-7-22(9-15,21(26)27)10-16(12)18/h1-3,8,11-12,15-16,18H,4-7,9-10H2,(H,24,25)(H,26,27)
InChIKeyHWIVOYBSGYFMKP-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.89
Rot. Bonds4

About 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155021776) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID155021776
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2cccc(C3C4CCC5CCC(C(=O)O)(C4)CC53)c2)n1
InChIInChI=1S/C22H23NO4S/c24-20(25)17-11-28-19(23-17)14-3-1-2-13(8-14)18-15-5-4-12-6-7-22(9-15,21(26)27)10-16(12)18/h1-3,8,11-12,15-16,18H,4-7,9-10H2,(H,24,25)(H,26,27)
InChIKeyHWIVOYBSGYFMKP-UHFFFAOYSA-N
XLogP4.89
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-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 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 155021776) is 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2cccc(C3C4CCC5CCC(C(=O)O)(C4)CC53)c2)n1.
What is the InChIKey of 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HWIVOYBSGYFMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c24-20(25)17-11-28-19(23-17)14-3-1-2-13(8-14)18-15-5-4-12-6-7-22(9-15,21(26)27)10-16(12)18/h1-3,8,11-12,15-16,18H,4-7,9-10H2,(H,24,25)(H,26,27).
What are the key properties of 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-carboxy-8-tricyclo[5.3.1.04,9]undecanyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155021776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).