methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate

C17H16BrN5O5S2 — CID 136836274

About methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate

methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 136836274) has the molecular formula C17H16BrN5O5S2 and a molecular weight of 514.38 g/mol. Its IUPAC name is methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate
• PubChem CID: 136836274
• Molecular Formula: C17H16BrN5O5S2
• Molecular Weight: 514.38 g/mol
• Exact Mass: 512.98
• IUPAC Name: methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate
• SMILES: COC(=O)C[C@@H]1SC(=O)N/C1=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1
• InChI: InChI=1S/C17H16BrN5O5S2/c1-28-13(25)7-10-14(20-17(27)30-10)22-23-16-21-15(26)11(29-16)6-12(24)19-9-4-2-8(18)3-5-9/h2-5,10-11H,6-7H2,1H3,(H,19,24)(H,20,22,27)(H,21,23,26)/t10-,11+/m0/s1
• InChIKey: NSZWILXHNFACMM-WDEREUQCSA-N
• XLogP: 2.07
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.38
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate?

The IUPAC name of methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate (CID 136836274) is methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate.

What is the SMILES notation for methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate?

The canonical SMILES for methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate is COC(=O)C[C@@H]1SC(=O)N/C1=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1.

What is the InChIKey of methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate?

The InChIKey is NSZWILXHNFACMM-WDEREUQCSA-N. The full InChI is InChI=1S/C17H16BrN5O5S2/c1-28-13(25)7-10-14(20-17(27)30-10)22-23-16-21-15(26)11(29-16)6-12(24)19-9-4-2-8(18)3-5-9/h2-5,10-11H,6-7H2,1H3,(H,19,24)(H,20,22,27)(H,21,23,26)/t10-,11+/m0/s1.

What are the key properties of methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate?

methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 514.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4Z,5S)-4-[(Z)-[(5R)-5-[2-(4-bromoanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]-2-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 136836274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).