(2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

C40H35N3O6S — CID 172939288

About (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

(2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 172939288) has the molecular formula C40H35N3O6S and a molecular weight of 685.80 g/mol. Its IUPAC name is (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
• PubChem CID: 172939288
• Molecular Formula: C40H35N3O6S
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.22
• IUPAC Name: (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
• SMILES: CCC(O/N=C(\C(=O)O)c1csc(C)n1)c1cc(=O)c(OC(c2ccccc2)c2ccccc2)cn1OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H35N3O6S/c1-3-35(48-42-37(40(45)46)32-26-50-27(2)41-32)33-24-34(44)36(47-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29)25-43(33)49-39(30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-26,35,38-39H,3H2,1-2H3,(H,45,46)/b42-37-
• InChIKey: KGAXOHQIYHKUCO-POTMTVGHSA-N
• XLogP: 7.96
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?

The IUPAC name of (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (CID 172939288) is (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.

What is the SMILES notation for (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?

The canonical SMILES for (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is CCC(O/N=C(\C(=O)O)c1csc(C)n1)c1cc(=O)c(OC(c2ccccc2)c2ccccc2)cn1OC(c1ccccc1)c1ccccc1.

What is the InChIKey of (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?

The InChIKey is KGAXOHQIYHKUCO-POTMTVGHSA-N. The full InChI is InChI=1S/C40H35N3O6S/c1-3-35(48-42-37(40(45)46)32-26-50-27(2)41-32)33-24-34(44)36(47-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29)25-43(33)49-39(30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-26,35,38-39H,3H2,1-2H3,(H,45,46)/b42-37-.

What are the key properties of (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?

(2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 685.80 g/mol, XLogP of 7.96, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)propoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 172939288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).