N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

C20H17N3O6S3 — CID 39378497

About N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (PubChem CID 39378497) has the molecular formula C20H17N3O6S3 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• PubChem CID: 39378497
• Molecular Formula: C20H17N3O6S3
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.03
• IUPAC Name: N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)SC2=S)cc1
• InChI: InChI=1S/C20H17N3O6S3/c1-29-14-5-3-13(4-6-14)18(25)21-22-19(26)17(32-20(22)30)11-12-2-7-16(31-9-8-24)15(10-12)23(27)28/h2-7,10-11,24H,8-9H2,1H3,(H,21,25)/b17-11-
• InChIKey: ZFLUEJMENIHVRH-BOPFTXTBSA-N
• XLogP: 3.23
• TPSA: 122.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The IUPAC name of N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (CID 39378497) is N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)SC2=S)cc1.

What is the InChIKey of N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The InChIKey is ZFLUEJMENIHVRH-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H17N3O6S3/c1-29-14-5-3-13(4-6-14)18(25)21-22-19(26)17(32-20(22)30)11-12-2-7-16(31-9-8-24)15(10-12)23(27)28/h2-7,10-11,24H,8-9H2,1H3,(H,21,25)/b17-11-.

What are the key properties of N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide has a molecular weight of 491.57 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 39378497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).