2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C28H26N2O5S2 — CID 10414765

About 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 10414765) has the molecular formula C28H26N2O5S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 10414765
• Molecular Formula: C28H26N2O5S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.13
• IUPAC Name: 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: Cc1cc(O)c(C(C)C)cc1-c1csc(N2C(=O)C(CC(=O)O)SC2c2c(O)ccc3ccccc23)n1
• InChI: InChI=1S/C28H26N2O5S2/c1-14(2)18-11-19(15(3)10-22(18)32)20-13-36-28(29-20)30-26(35)23(12-24(33)34)37-27(30)25-17-7-5-4-6-16(17)8-9-21(25)31/h4-11,13-14,23,27,31-32H,12H2,1-3H3,(H,33,34)
• InChIKey: CUFRYIJTMDYPOJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 110.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 10414765) is 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1cc(O)c(C(C)C)cc1-c1csc(N2C(=O)C(CC(=O)O)SC2c2c(O)ccc3ccccc23)n1.

What is the InChIKey of 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is CUFRYIJTMDYPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S2/c1-14(2)18-11-19(15(3)10-22(18)32)20-13-36-28(29-20)30-26(35)23(12-24(33)34)37-27(30)25-17-7-5-4-6-16(17)8-9-21(25)31/h4-11,13-14,23,27,31-32H,12H2,1-3H3,(H,33,34).

What are the key properties of 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 534.66 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxynaphthalen-1-yl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 10414765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).