(5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one

C17H16N4O3S — CID 137052624

About (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one

(5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 137052624) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
• PubChem CID: 137052624
• Molecular Formula: C17H16N4O3S
• Molecular Weight: 356.41 g/mol
• Exact Mass: 356.09
• IUPAC Name: (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one
• SMILES: C[C@@H]1C=CC=C/C1=N\N=C1NC(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S1
• InChI: InChI=1S/C17H16N4O3S/c1-11-6-2-4-8-13(11)19-20-17-18-16(22)15(25-17)10-12-7-3-5-9-14(12)21(23)24/h2-9,11,15H,10H2,1H3,(H,18,20,22)/b19-13+/t11-,15+/m1/s1
• InChIKey: HERJUVLXJVPJKB-WBLFCQOXSA-N
• XLogP: 2.84
• TPSA: 96.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.41
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one (CID 137052624) is (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one is C[C@@H]1C=CC=C/C1=N\N=C1NC(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S1.

What is the InChIKey of (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?

The InChIKey is HERJUVLXJVPJKB-WBLFCQOXSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-11-6-2-4-8-13(11)19-20-17-18-16(22)15(25-17)10-12-7-3-5-9-14(12)21(23)24/h2-9,11,15H,10H2,1H3,(H,18,20,22)/b19-13+/t11-,15+/m1/s1.

What are the key properties of (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one?

(5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 356.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(E)-[(6R)-6-methylcyclohexa-2,4-dien-1-ylidene]hydrazinylidene]-5-[(2-nitrophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137052624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).