3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide

C26H31ClN2O6S — CID 3455544

About 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide

3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide (PubChem CID 3455544) has the molecular formula C26H31ClN2O6S and a molecular weight of 535.06 g/mol. Its IUPAC name is 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
• PubChem CID: 3455544
• Molecular Formula: C26H31ClN2O6S
• Molecular Weight: 535.06 g/mol
• Exact Mass: 534.16
• IUPAC Name: 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide
• SMILES: COc1cc(C=C2SC(=O)N(CCNC(=O)C34CC5CC(CC(Cl)(C5)C3)C4)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C26H31ClN2O6S/c1-33-18-7-15(8-19(34-2)21(18)35-3)9-20-22(30)29(24(32)36-20)5-4-28-23(31)25-10-16-6-17(11-25)13-26(27,12-16)14-25/h7-9,16-17H,4-6,10-14H2,1-3H3,(H,28,31)
• InChIKey: RRYQNEWBABXAOQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.06
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide?

The IUPAC name of 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide (CID 3455544) is 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide?

The canonical SMILES for 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide is COc1cc(C=C2SC(=O)N(CCNC(=O)C34CC5CC(CC(Cl)(C5)C3)C4)C2=O)cc(OC)c1OC.

What is the InChIKey of 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide?

The InChIKey is RRYQNEWBABXAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O6S/c1-33-18-7-15(8-19(34-2)21(18)35-3)9-20-22(30)29(24(32)36-20)5-4-28-23(31)25-10-16-6-17(11-25)13-26(27,12-16)14-25/h7-9,16-17H,4-6,10-14H2,1-3H3,(H,28,31).

What are the key properties of 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide?

3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 535.06 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 3455544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).