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

C26H32ClNO6S — CID 159621205

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

[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid (PubChem CID 159621205) has the molecular formula C26H32ClNO6S and a molecular weight of 522.06 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid
• PubChem CID: 159621205
• Molecular Formula: C26H32ClNO6S
• Molecular Weight: 522.06 g/mol
• Exact Mass: 521.16
• IUPAC Name: [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid
• SMILES: O=C(CC1CCCCC1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1Cl.O=C(O)CC1CCCCC1
• InChI: InChI=1S/C18H18ClNO4S.C8H14O2/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/h6-9,11H,1-5,10H2,(H,20,22,23);7H,1-6H2,(H,9,10)/b15-9-
• InChIKey: MNXIBJAPMPHZQU-SOCRLDLMSA-N
• XLogP: 6.58
• 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	522.06
LogP ≤ 5	6.58
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-cyclohexylacetate;2-cyclohexylacetic acid?

The IUPAC name of [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid (CID 159621205) is [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid.

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

The canonical SMILES for [2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic 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-cyclohexylacetate;2-cyclohexylacetic acid?

The InChIKey is MNXIBJAPMPHZQU-SOCRLDLMSA-N. The full InChI is InChI=1S/C18H18ClNO4S.C8H14O2/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/h6-9,11H,1-5,10H2,(H,20,22,23);7H,1-6H2,(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-cyclohexylacetate;2-cyclohexylacetic acid?

[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid has a molecular weight of 522.06 g/mol, XLogP of 6.58, 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-cyclohexylacetate;2-cyclohexylacetic acid is sourced from PubChem (CID 159621205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).