N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide

C19H15BrN4O3S2 — CID 3142981

About N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide

N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide (PubChem CID 3142981) has the molecular formula C19H15BrN4O3S2 and a molecular weight of 491.39 g/mol. Its IUPAC name is N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide.

Molecular Properties

• Compound Name: N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide
• PubChem CID: 3142981
• Molecular Formula: C19H15BrN4O3S2
• Molecular Weight: 491.39 g/mol
• Exact Mass: 489.98
• IUPAC Name: N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide
• SMILES: O=C(CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)NNC(=O)c1cccnc1
• InChI: InChI=1S/C19H15BrN4O3S2/c20-14-5-1-3-12(9-14)10-15-18(27)24(19(28)29-15)8-6-16(25)22-23-17(26)13-4-2-7-21-11-13/h1-5,7,9-11H,6,8H2,(H,22,25)(H,23,26)
• InChIKey: YTBWCFUTANFPRB-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.39
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide?

The IUPAC name of N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide (CID 3142981) is N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide.

What is the SMILES notation for N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide?

The canonical SMILES for N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide is O=C(CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)NNC(=O)c1cccnc1.

What is the InChIKey of N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide?

The InChIKey is YTBWCFUTANFPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3S2/c20-14-5-1-3-12(9-14)10-15-18(27)24(19(28)29-15)8-6-16(25)22-23-17(26)13-4-2-7-21-11-13/h1-5,7,9-11H,6,8H2,(H,22,25)(H,23,26).

What are the key properties of N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide?

N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide has a molecular weight of 491.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbohydrazide is sourced from PubChem (CID 3142981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).