2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid

C26H21FN4O6S — CID 98143930

About 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 98143930) has the molecular formula C26H21FN4O6S and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
• PubChem CID: 98143930
• Molecular Formula: C26H21FN4O6S
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.12
• IUPAC Name: 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(/C=N\N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C26H21FN4O6S/c27-17-3-5-18(6-4-17)29-23(33)13-22-25(36)31(19-7-9-20(32)10-8-19)26(38-22)30-28-14-16-1-11-21(12-2-16)37-15-24(34)35/h1-12,14,22,32H,13,15H2,(H,29,33)(H,34,35)/b28-14-,30-26-/t22-/m1/s1
• InChIKey: JCMIOQMDXRRTPP-HMGJSUOISA-N
• XLogP: 3.86
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid (CID 98143930) is 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N\N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1.

What is the InChIKey of 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid?

The InChIKey is JCMIOQMDXRRTPP-HMGJSUOISA-N. The full InChI is InChI=1S/C26H21FN4O6S/c27-17-3-5-18(6-4-17)29-23(33)13-22-25(36)31(19-7-9-20(32)10-8-19)26(38-22)30-28-14-16-1-11-21(12-2-16)37-15-24(34)35/h1-12,14,22,32H,13,15H2,(H,29,33)(H,34,35)/b28-14-,30-26-/t22-/m1/s1.

What are the key properties of 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid?

2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 536.54 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[(Z)-[(5R)-5-[2-(4-fluoroanilino)-2-oxoethyl]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 98143930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).