(2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide

C30H30N4O7S — CID 25149409

About (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide

(2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 25149409) has the molecular formula C30H30N4O7S and a molecular weight of 590.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 25149409
• Molecular Formula: C30H30N4O7S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.18
• IUPAC Name: (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C2=O)cc(OC)c1O
• InChI: InChI=1S/C30H30N4O7S/c1-17(28(38)33-22(27(31)37)13-18-9-11-21(35)12-10-18)34-29(39)25(42-30(34)32-20-7-5-4-6-8-20)16-19-14-23(40-2)26(36)24(15-19)41-3/h4-12,14-17,22,35-36H,13H2,1-3H3,(H2,31,37)(H,33,38)/b25-16-,32-30-/t17-,22-/m0/s1
• InChIKey: LDGVEPWDMYVAGW-ALYXFNGMSA-N
• XLogP: 3.32
• TPSA: 163.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide (CID 25149409) is (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide is COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C2=O)cc(OC)c1O.

What is the InChIKey of (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is LDGVEPWDMYVAGW-ALYXFNGMSA-N. The full InChI is InChI=1S/C30H30N4O7S/c1-17(28(38)33-22(27(31)37)13-18-9-11-21(35)12-10-18)34-29(39)25(42-30(34)32-20-7-5-4-6-8-20)16-19-14-23(40-2)26(36)24(15-19)41-3/h4-12,14-17,22,35-36H,13H2,1-3H3,(H2,31,37)(H,33,38)/b25-16-,32-30-/t17-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 590.66 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 25149409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).