(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid

C25H23ClN4O5S — CID 87587508

About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid (PubChem CID 87587508) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid
• PubChem CID: 87587508
• Molecular Formula: C25H23ClN4O5S
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.11
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid
• SMILES: C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=S)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C25H23ClN4O5S/c1-15(25(34)35)29-30(22(36)12-16-7-9-27-10-8-16)24(33)20-6-5-18(13-21(20)26)23(32)28-14-17-3-2-4-19(31)11-17/h2-11,13,15,29,31H,12,14H2,1H3,(H,28,32)(H,34,35)/t15-/m0/s1
• InChIKey: ZIPRWMGHYZYCBJ-HNNXBMFYSA-N
• XLogP: 3.36
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid (CID 87587508) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=S)Cc1ccncc1)C(=O)O.

What is the InChIKey of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid?

The InChIKey is ZIPRWMGHYZYCBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c1-15(25(34)35)29-30(22(36)12-16-7-9-27-10-8-16)24(33)20-6-5-18(13-21(20)26)23(32)28-14-17-3-2-4-19(31)11-17/h2-11,13,15,29,31H,12,14H2,1H3,(H,28,32)(H,34,35)/t15-/m0/s1.

What are the key properties of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid?

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid has a molecular weight of 527.00 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 87587508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).