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

C29H29N5O5S2 — CID 58644239

About 4-[2-[(5Z)-5-[[3-(2-aminopyrimidin-4-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-aminopyrimidin-4-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58644239) has the molecular formula C29H29N5O5S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[3-(2-aminopyrimidin-4-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-aminopyrimidin-4-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58644239
• Molecular Formula: C29H29N5O5S2
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.16
• IUPAC Name: 4-[2-[(5Z)-5-[[3-(2-aminopyrimidin-4-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: Nc1nccc(-c2cc(/C=C3\SC(=S)N(CCc4ccc(C(=O)O)cc4)C3=O)ccc2OCCN2CCOCC2)n1
• InChI: InChI=1S/C29H29N5O5S2/c30-28-31-9-7-23(32-28)22-17-20(3-6-24(22)39-16-13-33-11-14-38-15-12-33)18-25-26(35)34(29(40)41-25)10-8-19-1-4-21(5-2-19)27(36)37/h1-7,9,17-18H,8,10-16H2,(H,36,37)(H2,30,31,32)/b25-18-
• InChIKey: LGWJGRTZHJLUEZ-BWAHOGKJSA-N
• XLogP: 3.58
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	3.58
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-aminopyrimidin-4-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-aminopyrimidin-4-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58644239) is 4-[2-[(5Z)-5-[[3-(2-aminopyrimidin-4-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-aminopyrimidin-4-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-aminopyrimidin-4-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is Nc1nccc(-c2cc(/C=C3\SC(=S)N(CCc4ccc(C(=O)O)cc4)C3=O)ccc2OCCN2CCOCC2)n1.

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

The InChIKey is LGWJGRTZHJLUEZ-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H29N5O5S2/c30-28-31-9-7-23(32-28)22-17-20(3-6-24(22)39-16-13-33-11-14-38-15-12-33)18-25-26(35)34(29(40)41-25)10-8-19-1-4-21(5-2-19)27(36)37/h1-7,9,17-18H,8,10-16H2,(H,36,37)(H2,30,31,32)/b25-18-.

What are the key properties of 4-[2-[(5Z)-5-[[3-(2-aminopyrimidin-4-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-aminopyrimidin-4-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 591.72 g/mol, XLogP of 3.58, 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-aminopyrimidin-4-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 58644239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).