(5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H23Cl2N3O3S — CID 2256691

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

(5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2256691) has the molecular formula C27H23Cl2N3O3S and a molecular weight of 540.47 g/mol. Its IUPAC name is (5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2256691
• Molecular Formula: C27H23Cl2N3O3S
• Molecular Weight: 540.47 g/mol
• Exact Mass: 539.08
• IUPAC Name: (5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN(C)c1ccc(/C=C2\SC(=O)N(C[C@@H](O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)C2=O)cc1
• InChI: InChI=1S/C27H23Cl2N3O3S/c1-30(2)19-7-3-16(4-8-19)11-25-26(34)32(27(35)36-25)15-20(33)14-31-23-9-5-17(28)12-21(23)22-13-18(29)6-10-24(22)31/h3-13,20,33H,14-15H2,1-2H3/b25-11-/t20-/m0/s1
• InChIKey: GAPBNWWKAXXVHI-FEIZOTCQSA-N
• XLogP: 6.26
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2256691) is (5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2\SC(=O)N(C[C@@H](O)Cn3c4ccc(Cl)cc4c4cc(Cl)ccc43)C2=O)cc1.

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

The InChIKey is GAPBNWWKAXXVHI-FEIZOTCQSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3S/c1-30(2)19-7-3-16(4-8-19)11-25-26(34)32(27(35)36-25)15-20(33)14-31-23-9-5-17(28)12-21(23)22-13-18(29)6-10-24(22)31/h3-13,20,33H,14-15H2,1-2H3/b25-11-/t20-/m0/s1.

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

(5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 540.47 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2256691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).