6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H20Cl2N4O2S — CID 23826283

About 6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23826283) has the molecular formula C24H20Cl2N4O2S and a molecular weight of 499.42 g/mol. Its IUPAC name is 6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23826283
• Molecular Formula: C24H20Cl2N4O2S
• Molecular Weight: 499.42 g/mol
• Exact Mass: 498.07
• IUPAC Name: 6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(-c3cs/c(=N\c4ccc(Cl)cc4Cl)n3N=CC3CC=CCC3)cc2N1
• InChI: InChI=1S/C24H20Cl2N4O2S/c25-17-7-8-19(18(26)11-17)29-24-30(27-12-15-4-2-1-3-5-15)21(14-33-24)16-6-9-22-20(10-16)28-23(31)13-32-22/h1-2,6-12,14-15H,3-5,13H2,(H,28,31)/b27-12?,29-24-
• InChIKey: GAXLOXZKVKLHOU-IIUCLKBUSA-N
• XLogP: 6.28
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.42
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23826283) is 6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\c4ccc(Cl)cc4Cl)n3N=CC3CC=CCC3)cc2N1.

What is the InChIKey of 6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is GAXLOXZKVKLHOU-IIUCLKBUSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2S/c25-17-7-8-19(18(26)11-17)29-24-30(27-12-15-4-2-1-3-5-15)21(14-33-24)16-6-9-22-20(10-16)28-23(31)13-32-22/h1-2,6-12,14-15H,3-5,13H2,(H,28,31)/b27-12?,29-24-.

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

6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 499.42 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(cyclohex-3-en-1-ylmethylideneamino)-2-(2,4-dichlorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23826283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).