N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide

C24H15ClN4O3S2 — CID 1385855

About N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide

N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (PubChem CID 1385855) has the molecular formula C24H15ClN4O3S2 and a molecular weight of 507.00 g/mol. Its IUPAC name is N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
• PubChem CID: 1385855
• Molecular Formula: C24H15ClN4O3S2
• Molecular Weight: 507.00 g/mol
• Exact Mass: 506.03
• IUPAC Name: N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
• SMILES: O=C(NN1C(=O)C(=C2C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S)c1ccncc1
• InChI: InChI=1S/C24H15ClN4O3S2/c25-17-7-3-1-5-15(17)13-28-18-8-4-2-6-16(18)19(22(28)31)20-23(32)29(24(33)34-20)27-21(30)14-9-11-26-12-10-14/h1-12H,13H2,(H,27,30)
• InChIKey: JRRYHMCRVYCGJO-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.00
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?

The IUPAC name of N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (CID 1385855) is N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is O=C(NN1C(=O)C(=C2C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S)c1ccncc1.

What is the InChIKey of N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?

The InChIKey is JRRYHMCRVYCGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN4O3S2/c25-17-7-3-1-5-15(17)13-28-18-8-4-2-6-16(18)19(22(28)31)20-23(32)29(24(33)34-20)27-21(30)14-9-11-26-12-10-14/h1-12H,13H2,(H,27,30).

What are the key properties of N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?

N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide has a molecular weight of 507.00 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 1385855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).