methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C18H20N2O6S2 — CID 19196013

About methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196013) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19196013
• Molecular Formula: C18H20N2O6S2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.08
• IUPAC Name: methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: COC(=O)CCCCCN1C(=O)/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)SC1=S
• InChI: InChI=1S/C18H20N2O6S2/c1-25-14-8-7-12(10-13(14)20(23)24)11-15-17(22)19(18(27)28-15)9-5-3-4-6-16(21)26-2/h7-8,10-11H,3-6,9H2,1-2H3/b15-11-
• InChIKey: JWYVBLOGYQBWIS-PTNGSMBKSA-N
• XLogP: 3.54
• TPSA: 98.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196013) is methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is COC(=O)CCCCCN1C(=O)/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)SC1=S.

What is the InChIKey of methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is JWYVBLOGYQBWIS-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-25-14-8-7-12(10-13(14)20(23)24)11-15-17(22)19(18(27)28-15)9-5-3-4-6-16(21)26-2/h7-8,10-11H,3-6,9H2,1-2H3/b15-11-.

What are the key properties of methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 424.50 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).