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

C17H17Cl3N2O3S2 — CID 44615071

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

N-[2,2,2-trichloro-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]butanamide (PubChem CID 44615071) has the molecular formula C17H17Cl3N2O3S2 and a molecular weight of 467.83 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]butanamide.

Molecular Properties

• Compound Name: N-[2,2,2-trichloro-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]butanamide
• PubChem CID: 44615071
• Molecular Formula: C17H17Cl3N2O3S2
• Molecular Weight: 467.83 g/mol
• Exact Mass: 465.97
• IUPAC Name: N-[2,2,2-trichloro-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]butanamide
• SMILES: CCCC(=O)NC(Oc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C17H17Cl3N2O3S2/c1-3-4-13(23)21-15(17(18,19)20)25-11-7-5-10(6-8-11)9-12-14(24)22(2)16(26)27-12/h5-9,15H,3-4H2,1-2H3,(H,21,23)/b12-9-
• InChIKey: LXZZSANKBLZNSX-XFXZXTDPSA-N
• XLogP: 4.51
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.83
LogP ≤ 5	4.51
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': '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-[2,2,2-trichloro-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]butanamide?

The IUPAC name of N-[2,2,2-trichloro-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]butanamide (CID 44615071) is N-[2,2,2-trichloro-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]butanamide.

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

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

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

The InChIKey is LXZZSANKBLZNSX-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H17Cl3N2O3S2/c1-3-4-13(23)21-15(17(18,19)20)25-11-7-5-10(6-8-11)9-12-14(24)22(2)16(26)27-12/h5-9,15H,3-4H2,1-2H3,(H,21,23)/b12-9-.

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

N-[2,2,2-trichloro-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]butanamide has a molecular weight of 467.83 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2,2-trichloro-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl]butanamide is sourced from PubChem (CID 44615071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).