N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide

C20H23Cl3N2O4S2 — CID 98066519

About N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide

N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide (PubChem CID 98066519) has the molecular formula C20H23Cl3N2O4S2 and a molecular weight of 525.91 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide.

Molecular Properties

• Compound Name: N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide
• PubChem CID: 98066519
• Molecular Formula: C20H23Cl3N2O4S2
• Molecular Weight: 525.91 g/mol
• Exact Mass: 524.02
• IUPAC Name: N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide
• SMILES: CCCC(=O)N[C@@H](Oc1ccc(/C=C2/SC(=S)N(CCCOC)C2=O)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C20H23Cl3N2O4S2/c1-3-5-16(26)24-18(20(21,22)23)29-14-8-6-13(7-9-14)12-15-17(27)25(19(30)31-15)10-4-11-28-2/h6-9,12,18H,3-5,10-11H2,1-2H3,(H,24,26)/b15-12+/t18-/m0/s1
• InChIKey: UFELZIAMOSAEKU-XOVFHRFOSA-N
• XLogP: 4.92
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	4.92
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': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide?

The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide (CID 98066519) is N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide.

What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide?

The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide is CCCC(=O)N[C@@H](Oc1ccc(/C=C2/SC(=S)N(CCCOC)C2=O)cc1)C(Cl)(Cl)Cl.

What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide?

The InChIKey is UFELZIAMOSAEKU-XOVFHRFOSA-N. The full InChI is InChI=1S/C20H23Cl3N2O4S2/c1-3-5-16(26)24-18(20(21,22)23)29-14-8-6-13(7-9-14)12-15-17(27)25(19(30)31-15)10-4-11-28-2/h6-9,12,18H,3-5,10-11H2,1-2H3,(H,24,26)/b15-12+/t18-/m0/s1.

What are the key properties of N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide?

N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide has a molecular weight of 525.91 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,2,2-trichloro-1-[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]butanamide is sourced from PubChem (CID 98066519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).