N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H17Cl2N3O6S2 — CID 126276987

About N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126276987) has the molecular formula C25H17Cl2N3O6S2 and a molecular weight of 590.47 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126276987
• Molecular Formula: C25H17Cl2N3O6S2
• Molecular Weight: 590.47 g/mol
• Exact Mass: 588.99
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)C2=O)cc1Cl
• InChI: InChI=1S/C25H17Cl2N3O6S2/c1-36-20-8-5-16(12-18(20)27)28-23(31)13-29-24(32)22(38-25(29)33)11-14-2-9-21(19(10-14)30(34)35)37-17-6-3-15(26)4-7-17/h2-12H,13H2,1H3,(H,28,31)/b22-11-
• InChIKey: AYNMNALNMHBQPI-JJFYIABZSA-N
• XLogP: 6.74
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126276987) is N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)C2=O)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is AYNMNALNMHBQPI-JJFYIABZSA-N. The full InChI is InChI=1S/C25H17Cl2N3O6S2/c1-36-20-8-5-16(12-18(20)27)28-23(31)13-29-24(32)22(38-25(29)33)11-14-2-9-21(19(10-14)30(34)35)37-17-6-3-15(26)4-7-17/h2-12H,13H2,1H3,(H,28,31)/b22-11-.

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 590.47 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126276987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).