[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid

C26H20ClNO6S — CID 160740022

About [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid

[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid (PubChem CID 160740022) has the molecular formula C26H20ClNO6S and a molecular weight of 509.97 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid.

Molecular Properties

• Compound Name: [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid
• PubChem CID: 160740022
• Molecular Formula: C26H20ClNO6S
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.07
• IUPAC Name: [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid
• SMILES: O=C(Cc1ccccc1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1Cl.O=C(O)Cc1ccccc1
• InChI: InChI=1S/C18H12ClNO4S.C8H8O2/c19-13-8-12(9-15-17(22)20-18(23)25-15)6-7-14(13)24-16(21)10-11-4-2-1-3-5-11;9-8(10)6-7-4-2-1-3-5-7/h1-9H,10H2,(H,20,22,23);1-5H,6H2,(H,9,10)/b15-9-
• InChIKey: RVLKAYVFHVEABF-SOCRLDLMSA-N
• XLogP: 5.13
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid?

The IUPAC name of [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid (CID 160740022) is [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid.

What is the SMILES notation for [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid?

The canonical SMILES for [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid is O=C(Cc1ccccc1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1Cl.O=C(O)Cc1ccccc1.

What is the InChIKey of [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid?

The InChIKey is RVLKAYVFHVEABF-SOCRLDLMSA-N. The full InChI is InChI=1S/C18H12ClNO4S.C8H8O2/c19-13-8-12(9-15-17(22)20-18(23)25-15)6-7-14(13)24-16(21)10-11-4-2-1-3-5-11;9-8(10)6-7-4-2-1-3-5-7/h1-9H,10H2,(H,20,22,23);1-5H,6H2,(H,9,10)/b15-9-;.

What are the key properties of [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid?

[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid has a molecular weight of 509.97 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid is sourced from PubChem (CID 160740022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).