6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H19N5O4S — CID 135551410

About 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135551410) has the molecular formula C24H19N5O4S and a molecular weight of 473.51 g/mol. Its IUPAC name is 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 135551410
• Molecular Formula: C24H19N5O4S
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.12
• IUPAC Name: 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: COc1cc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccnc2)ccc1O
• InChI: InChI=1S/C24H19N5O4S/c1-32-22-9-15(4-6-20(22)30)11-26-29-19(14-34-24(29)27-17-3-2-8-25-12-17)16-5-7-21-18(10-16)28-23(31)13-33-21/h2-12,14,30H,13H2,1H3,(H,28,31)/b26-11?,27-24-
• InChIKey: IIOHGCPNSGBUQG-WFUJPFMCSA-N
• XLogP: 3.77
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135551410) is 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1cc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccnc2)ccc1O.

What is the InChIKey of 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is IIOHGCPNSGBUQG-WFUJPFMCSA-N. The full InChI is InChI=1S/C24H19N5O4S/c1-32-22-9-15(4-6-20(22)30)11-26-29-19(14-34-24(29)27-17-3-2-8-25-12-17)16-5-7-21-18(10-16)28-23(31)13-33-21/h2-12,14,30H,13H2,1H3,(H,28,31)/b26-11?,27-24-.

What are the key properties of 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 473.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135551410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).