2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid

C25H26N4O7S2 — CID 135139806

About 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid

2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid (PubChem CID 135139806) has the molecular formula C25H26N4O7S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid
• PubChem CID: 135139806
• Molecular Formula: C25H26N4O7S2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.12
• IUPAC Name: 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid
• SMILES: Cc1ncc(-c2sc(NC(=O)CC3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C(=O)C(=O)O)cc1
• InChI: InChI=1S/C25H26N4O7S2/c1-14-20(38(34,35)29-19-5-3-17(4-6-19)22(31)24(32)33)12-18(13-26-14)23-15(2)27-25(37-23)28-21(30)11-16-7-9-36-10-8-16/h3-6,12-13,16,29H,7-11H2,1-2H3,(H,32,33)(H,27,28,30)
• InChIKey: ZSIRSDHNXNTCNT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 164.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid?

The IUPAC name of 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid (CID 135139806) is 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid is Cc1ncc(-c2sc(NC(=O)CC3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C(=O)C(=O)O)cc1.

What is the InChIKey of 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid?

The InChIKey is ZSIRSDHNXNTCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O7S2/c1-14-20(38(34,35)29-19-5-3-17(4-6-19)22(31)24(32)33)12-18(13-26-14)23-15(2)27-25(37-23)28-21(30)11-16-7-9-36-10-8-16/h3-6,12-13,16,29H,7-11H2,1-2H3,(H,32,33)(H,27,28,30).

What are the key properties of 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid?

2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid has a molecular weight of 558.64 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 135139806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).