[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate

C29H29NO5S2 — CID 6241395

About [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate

[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate (PubChem CID 6241395) has the molecular formula C29H29NO5S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate
• PubChem CID: 6241395
• Molecular Formula: C29H29NO5S2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.15
• IUPAC Name: [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate
• SMILES: COc1ccc(N2C(=O)/C(=C\c3ccc(OC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C29H29NO5S2/c1-33-22-6-4-21(5-7-22)30-26(31)25(37-28(30)36)13-17-3-8-23(24(12-17)34-2)35-27(32)29-14-18-9-19(15-29)11-20(10-18)16-29/h3-8,12-13,18-20H,9-11,14-16H2,1-2H3/b25-13+
• InChIKey: RFDALPUPDXEILQ-DHRITJCHSA-N
• XLogP: 6.23
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate?

The IUPAC name of [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate (CID 6241395) is [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate.

What is the SMILES notation for [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate?

The canonical SMILES for [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate is COc1ccc(N2C(=O)/C(=C\c3ccc(OC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)SC2=S)cc1.

What is the InChIKey of [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate?

The InChIKey is RFDALPUPDXEILQ-DHRITJCHSA-N. The full InChI is InChI=1S/C29H29NO5S2/c1-33-22-6-4-21(5-7-22)30-26(31)25(37-28(30)36)13-17-3-8-23(24(12-17)34-2)35-27(32)29-14-18-9-19(15-29)11-20(10-18)16-29/h3-8,12-13,18-20H,9-11,14-16H2,1-2H3/b25-13+.

What are the key properties of [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate?

[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate has a molecular weight of 535.69 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 6241395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).