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

C19H15Cl3N2O4S2 — CID 21178634

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

N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide (PubChem CID 21178634) has the molecular formula C19H15Cl3N2O4S2 and a molecular weight of 505.83 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide
• PubChem CID: 21178634
• Molecular Formula: C19H15Cl3N2O4S2
• Molecular Weight: 505.83 g/mol
• Exact Mass: 503.95
• IUPAC Name: N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide
• SMILES: CC(=O)NC(Oc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C19H15Cl3N2O4S2/c1-11(25)23-17(19(20,21)22)28-13-6-4-12(5-7-13)9-15-16(26)24(18(29)30-15)10-14-3-2-8-27-14/h2-9,17H,10H2,1H3,(H,23,25)/b15-9-
• InChIKey: HBIJDJVDVONRBN-DHDCSXOGSA-N
• XLogP: 4.89
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.83
LogP ≤ 5	4.89
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-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide?

The IUPAC name of N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide (CID 21178634) is N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide.

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

The canonical SMILES for N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide is CC(=O)NC(Oc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1)C(Cl)(Cl)Cl.

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

The InChIKey is HBIJDJVDVONRBN-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15Cl3N2O4S2/c1-11(25)23-17(19(20,21)22)28-13-6-4-12(5-7-13)9-15-16(26)24(18(29)30-15)10-14-3-2-8-27-14/h2-9,17H,10H2,1H3,(H,23,25)/b15-9-.

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

N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide has a molecular weight of 505.83 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide is sourced from PubChem (CID 21178634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).