(5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C31H29FN4O3S — CID 126153215

About (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126153215) has the molecular formula C31H29FN4O3S and a molecular weight of 556.66 g/mol. Its IUPAC name is (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126153215
• Molecular Formula: C31H29FN4O3S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.19
• IUPAC Name: (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\S/C(=C\c3ccc(N4CCOCC4)c(F)c3)C(=O)N2CCc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C31H29FN4O3S/c1-38-24-9-7-23(8-10-24)34-31-36(13-12-22-20-33-27-5-3-2-4-25(22)27)30(37)29(40-31)19-21-6-11-28(26(32)18-21)35-14-16-39-17-15-35/h2-11,18-20,33H,12-17H2,1H3/b29-19-,34-31-
• InChIKey: UMADNKVGFNWABN-WHBJKMDHSA-N
• XLogP: 6.00
• TPSA: 70.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	6.00
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126153215) is (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\S/C(=C\c3ccc(N4CCOCC4)c(F)c3)C(=O)N2CCc2c[nH]c3ccccc23)cc1.

What is the InChIKey of (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is UMADNKVGFNWABN-WHBJKMDHSA-N. The full InChI is InChI=1S/C31H29FN4O3S/c1-38-24-9-7-23(8-10-24)34-31-36(13-12-22-20-33-27-5-3-2-4-25(22)27)30(37)29(40-31)19-21-6-11-28(26(32)18-21)35-14-16-39-17-15-35/h2-11,18-20,33H,12-17H2,1H3/b29-19-,34-31-.

What are the key properties of (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 556.66 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126153215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).