6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C23H23N5O2S — CID 23735324

About 6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23735324) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23735324
• Molecular Formula: C23H23N5O2S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.16
• IUPAC Name: 6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(-c3cs/c(=N\C4CCCCC4)n3N=Cc3cccnc3)cc2N1
• InChI: InChI=1S/C23H23N5O2S/c29-22-14-30-21-9-8-17(11-19(21)27-22)20-15-31-23(26-18-6-2-1-3-7-18)28(20)25-13-16-5-4-10-24-12-16/h4-5,8-13,15,18H,1-3,6-7,14H2,(H,27,29)/b25-13?,26-23-
• InChIKey: FYBKWXXPDYZOEI-HQNCKIHLSA-N
• XLogP: 4.06
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23735324) is 6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\C4CCCCC4)n3N=Cc3cccnc3)cc2N1.

What is the InChIKey of 6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is FYBKWXXPDYZOEI-HQNCKIHLSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-22-14-30-21-9-8-17(11-19(21)27-22)20-15-31-23(26-18-6-2-1-3-7-18)28(20)25-13-16-5-4-10-24-12-16/h4-5,8-13,15,18H,1-3,6-7,14H2,(H,27,29)/b25-13?,26-23-.

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

6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 433.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23735324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).