[2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate

C26H19N3O7S2 — CID 4107773

About [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate

[2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 4107773) has the molecular formula C26H19N3O7S2 and a molecular weight of 549.59 g/mol. Its IUPAC name is [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
• PubChem CID: 4107773
• Molecular Formula: C26H19N3O7S2
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.07
• IUPAC Name: [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
• SMILES: COc1cc(C=C2SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H19N3O7S2/c1-15-6-9-17(10-7-15)23(30)27-28-24(31)22(38-26(28)37)13-16-8-11-20(21(12-16)35-2)36-25(32)18-4-3-5-19(14-18)29(33)34/h3-14H,1-2H3,(H,27,30)
• InChIKey: DHEBMJJDHKSFQQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?

The IUPAC name of [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate (CID 4107773) is [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate.

What is the SMILES notation for [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?

The canonical SMILES for [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate is COc1cc(C=C2SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?

The InChIKey is DHEBMJJDHKSFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O7S2/c1-15-6-9-17(10-7-15)23(30)27-28-24(31)22(38-26(28)37)13-16-8-11-20(21(12-16)35-2)36-25(32)18-4-3-5-19(14-18)29(33)34/h3-14H,1-2H3,(H,27,30).

What are the key properties of [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?

[2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 549.59 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[3-[(4-methylbenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 4107773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).