6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C26H23N5O5S — CID 23737401

About 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23737401) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23737401
• Molecular Formula: C26H23N5O5S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.14
• IUPAC Name: 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: COc1cc(OC)c(OC)cc1C=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccnc1
• InChI: InChI=1S/C26H23N5O5S/c1-33-22-11-24(35-3)23(34-2)10-17(22)12-28-31-20(15-37-26(31)29-18-5-4-8-27-13-18)16-6-7-21-19(9-16)30-25(32)14-36-21/h4-13,15H,14H2,1-3H3,(H,30,32)/b28-12?,29-26-
• InChIKey: DUDRCYFHPOWGCM-SAFBFHGDSA-N
• XLogP: 4.08
• TPSA: 108.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23737401) is 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1cc(OC)c(OC)cc1C=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccnc1.

What is the InChIKey of 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is DUDRCYFHPOWGCM-SAFBFHGDSA-N. The full InChI is InChI=1S/C26H23N5O5S/c1-33-22-11-24(35-3)23(34-2)10-17(22)12-28-31-20(15-37-26(31)29-18-5-4-8-27-13-18)16-6-7-21-19(9-16)30-25(32)14-36-21/h4-13,15H,14H2,1-3H3,(H,30,32)/b28-12?,29-26-.

What are the key properties of 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 517.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23737401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).