N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide

C25H19Cl3N2O4S2 — CID 98334297

About N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide

N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide (PubChem CID 98334297) has the molecular formula C25H19Cl3N2O4S2 and a molecular weight of 581.93 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide
• PubChem CID: 98334297
• Molecular Formula: C25H19Cl3N2O4S2
• Molecular Weight: 581.93 g/mol
• Exact Mass: 579.99
• IUPAC Name: N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide
• SMILES: O=C(N[C@H](Oc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl)c1ccco1
• InChI: InChI=1S/C25H19Cl3N2O4S2/c26-25(27,28)23(29-21(31)19-7-4-14-33-19)34-18-10-8-17(9-11-18)15-20-22(32)30(24(35)36-20)13-12-16-5-2-1-3-6-16/h1-11,14-15,23H,12-13H2,(H,29,31)/b20-15-/t23-/m1/s1
• InChIKey: NVGPPUUSSHCIMF-HVQRGMKJSA-N
• XLogP: 6.23
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.93
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide?

The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide (CID 98334297) is N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide is O=C(N[C@H](Oc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl)c1ccco1.

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

The InChIKey is NVGPPUUSSHCIMF-HVQRGMKJSA-N. The full InChI is InChI=1S/C25H19Cl3N2O4S2/c26-25(27,28)23(29-21(31)19-7-4-14-33-19)34-18-10-8-17(9-11-18)15-20-22(32)30(24(35)36-20)13-12-16-5-2-1-3-6-16/h1-11,14-15,23H,12-13H2,(H,29,31)/b20-15-/t23-/m1/s1.

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

N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide has a molecular weight of 581.93 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,2,2-trichloro-1-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]furan-2-carboxamide is sourced from PubChem (CID 98334297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).