4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid

C33H31N5O5S2 — CID 58642676

About 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid

4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58642676) has the molecular formula C33H31N5O5S2 and a molecular weight of 641.78 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58642676
• Molecular Formula: C33H31N5O5S2
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.18
• IUPAC Name: 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: Nc1ncc2ccc(-c3cc(/C=C4\SC(=S)N(CCc5ccc(C(=O)O)cc5)C4=O)ccc3OCCN3CCOCC3)cc2n1
• InChI: InChI=1S/C33H31N5O5S2/c34-32-35-20-25-7-6-24(19-27(25)36-32)26-17-22(3-8-28(26)43-16-13-37-11-14-42-15-12-37)18-29-30(39)38(33(44)45-29)10-9-21-1-4-23(5-2-21)31(40)41/h1-8,17-20H,9-16H2,(H,40,41)(H2,34,35,36)/b29-18-
• InChIKey: MJTWCKDKMRXQLE-MIXAMLLLSA-N
• XLogP: 4.73
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58642676) is 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is Nc1ncc2ccc(-c3cc(/C=C4\SC(=S)N(CCc5ccc(C(=O)O)cc5)C4=O)ccc3OCCN3CCOCC3)cc2n1.

What is the InChIKey of 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The InChIKey is MJTWCKDKMRXQLE-MIXAMLLLSA-N. The full InChI is InChI=1S/C33H31N5O5S2/c34-32-35-20-25-7-6-24(19-27(25)36-32)26-17-22(3-8-28(26)43-16-13-37-11-14-42-15-12-37)18-29-30(39)38(33(44)45-29)10-9-21-1-4-23(5-2-21)31(40)41/h1-8,17-20H,9-16H2,(H,40,41)(H2,34,35,36)/b29-18-.

What are the key properties of 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid has a molecular weight of 641.78 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[[3-(2-aminoquinazolin-7-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 58642676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).