3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C26H20Cl2N2O4S — CID 2860646

About 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2860646) has the molecular formula C26H20Cl2N2O4S and a molecular weight of 527.43 g/mol. Its IUPAC name is 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2860646
• Molecular Formula: C26H20Cl2N2O4S
• Molecular Weight: 527.43 g/mol
• Exact Mass: 526.05
• IUPAC Name: 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(C=C2SC(=O)N(CC(O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)C2=O)cc1
• InChI: InChI=1S/C26H20Cl2N2O4S/c1-34-19-6-2-15(3-7-19)10-24-25(32)30(26(33)35-24)14-18(31)13-29-22-8-4-16(27)11-20(22)21-12-17(28)5-9-23(21)29/h2-12,18,31H,13-14H2,1H3
• InChIKey: MIVQHLXUPUZKRX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2860646) is 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(C=C2SC(=O)N(CC(O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)C2=O)cc1.

What is the InChIKey of 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MIVQHLXUPUZKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S/c1-34-19-6-2-15(3-7-19)10-24-25(32)30(26(33)35-24)14-18(31)13-29-22-8-4-16(27)11-20(22)21-12-17(28)5-9-23(21)29/h2-12,18,31H,13-14H2,1H3.

What are the key properties of 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 527.43 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2860646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).