3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide

C26H22N4O5S2 — CID 16618757

About 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide

3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 16618757) has the molecular formula C26H22N4O5S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
• PubChem CID: 16618757
• Molecular Formula: C26H22N4O5S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.10
• IUPAC Name: 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
• SMILES: O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
• InChI: InChI=1S/C26H22N4O5S2/c31-24(28-12-14-29-25(32)23(36-26(29)33)15-18-5-4-11-27-17-18)20-7-3-8-21(16-20)37(34,35)30-13-10-19-6-1-2-9-22(19)30/h1-9,11,15-17H,10,12-14H2,(H,28,31)/b23-15-
• InChIKey: NWGRYOKOLKPOFT-HAHDFKILSA-N
• XLogP: 3.30
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?

The IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 16618757) is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide.

What is the SMILES notation for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?

The canonical SMILES for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide is O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.

What is the InChIKey of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?

The InChIKey is NWGRYOKOLKPOFT-HAHDFKILSA-N. The full InChI is InChI=1S/C26H22N4O5S2/c31-24(28-12-14-29-25(32)23(36-26(29)33)15-18-5-4-11-27-17-18)20-7-3-8-21(16-20)37(34,35)30-13-10-19-6-1-2-9-22(19)30/h1-9,11,15-17H,10,12-14H2,(H,28,31)/b23-15-.

What are the key properties of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?

3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 534.62 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 16618757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).