methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate

C26H26ClN5O3S — CID 88974669

About methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate

methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate (PubChem CID 88974669) has the molecular formula C26H26ClN5O3S and a molecular weight of 524.05 g/mol. Its IUPAC name is methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate
• PubChem CID: 88974669
• Molecular Formula: C26H26ClN5O3S
• Molecular Weight: 524.05 g/mol
• Exact Mass: 523.14
• IUPAC Name: methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate
• SMILES: COC(=O)[C@@H](CC(=O)NNc1cc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)ccn1)C(C)C
• InChI: InChI=1S/C26H26ClN5O3S/c1-15(2)20(25(34)35-3)14-24(33)32-31-23-12-17(10-11-28-23)16-4-7-19(8-5-16)29-26-30-21-9-6-18(27)13-22(21)36-26/h4-13,15,20H,14H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)/t20-/m0/s1
• InChIKey: PGKSDRIZSORULS-FQEVSTJZSA-N
• XLogP: 6.03
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.05
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate?

The IUPAC name of methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate (CID 88974669) is methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate.

What is the SMILES notation for methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate?

The canonical SMILES for methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate is COC(=O)[C@@H](CC(=O)NNc1cc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)ccn1)C(C)C.

What is the InChIKey of methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate?

The InChIKey is PGKSDRIZSORULS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClN5O3S/c1-15(2)20(25(34)35-3)14-24(33)32-31-23-12-17(10-11-28-23)16-4-7-19(8-5-16)29-26-30-21-9-6-18(27)13-22(21)36-26/h4-13,15,20H,14H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)/t20-/m0/s1.

What are the key properties of methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate?

methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate has a molecular weight of 524.05 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-pyridinyl]hydrazinyl]-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 88974669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).