N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide

C25H19Cl3N2O5S2 — CID 98334432

About N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide

N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide (PubChem CID 98334432) has the molecular formula C25H19Cl3N2O5S2 and a molecular weight of 597.93 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide
• PubChem CID: 98334432
• Molecular Formula: C25H19Cl3N2O5S2
• Molecular Weight: 597.93 g/mol
• Exact Mass: 595.98
• IUPAC Name: N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide
• SMILES: COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1O[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C25H19Cl3N2O5S2/c1-33-19-12-15(13-20-22(32)30(24(36)37-20)14-17-8-5-11-34-17)9-10-18(19)35-23(25(26,27)28)29-21(31)16-6-3-2-4-7-16/h2-13,23H,14H2,1H3,(H,29,31)/b20-13-/t23-/m1/s1
• InChIKey: JLOMPGWRGFEKLC-JPFXZVHCSA-N
• XLogP: 6.19
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.93
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide?

The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide (CID 98334432) is N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide.

What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide?

The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide is COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1O[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide?

The InChIKey is JLOMPGWRGFEKLC-JPFXZVHCSA-N. The full InChI is InChI=1S/C25H19Cl3N2O5S2/c1-33-19-12-15(13-20-22(32)30(24(36)37-20)14-17-8-5-11-34-17)9-10-18(19)35-23(25(26,27)28)29-21(31)16-6-3-2-4-7-16/h2-13,23H,14H2,1H3,(H,29,31)/b20-13-/t23-/m1/s1.

What are the key properties of N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide?

N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide has a molecular weight of 597.93 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]ethyl]benzamide is sourced from PubChem (CID 98334432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).