N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide

C29H29ClN2O3S2 — CID 126348565

About N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide

N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (PubChem CID 126348565) has the molecular formula C29H29ClN2O3S2 and a molecular weight of 553.15 g/mol. Its IUPAC name is N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
• PubChem CID: 126348565
• Molecular Formula: C29H29ClN2O3S2
• Molecular Weight: 553.15 g/mol
• Exact Mass: 552.13
• IUPAC Name: N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
• SMILES: COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=S)N(NC(=O)c2ccc(C)cc2Cl)C1=O
• InChI: InChI=1S/C29H29ClN2O3S2/c1-16-3-5-22(23(30)7-16)26(33)31-32-27(34)25(37-28(32)36)12-20-11-21(4-6-24(20)35-2)29-13-17-8-18(14-29)10-19(9-17)15-29/h3-7,11-12,17-19H,8-10,13-15H2,1-2H3,(H,31,33)/b25-12+
• InChIKey: FOFFMGIEGXGGSA-BRJLIKDPSA-N
• XLogP: 6.67
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.15
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

The IUPAC name of N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide (CID 126348565) is N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide.

What is the SMILES notation for N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

The canonical SMILES for N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=S)N(NC(=O)c2ccc(C)cc2Cl)C1=O.

What is the InChIKey of N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

The InChIKey is FOFFMGIEGXGGSA-BRJLIKDPSA-N. The full InChI is InChI=1S/C29H29ClN2O3S2/c1-16-3-5-22(23(30)7-16)26(33)31-32-27(34)25(37-28(32)36)12-20-11-21(4-6-24(20)35-2)29-13-17-8-18(14-29)10-19(9-17)15-29/h3-7,11-12,17-19H,8-10,13-15H2,1-2H3,(H,31,33)/b25-12+.

What are the key properties of N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide?

N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide has a molecular weight of 553.15 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 126348565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).