6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H17Cl2N5O2S — CID 23965788

About 6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23965788) has the molecular formula C24H17Cl2N5O2S and a molecular weight of 510.41 g/mol. Its IUPAC name is 6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23965788
• Molecular Formula: C24H17Cl2N5O2S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.05
• IUPAC Name: 6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(Cl)c(Cl)c1)c1cccnc1
• InChI: InChI=1S/C24H17Cl2N5O2S/c1-14(16-3-2-8-27-11-16)30-31-21(15-4-7-22-20(9-15)29-23(32)12-33-22)13-34-24(31)28-17-5-6-18(25)19(26)10-17/h2-11,13H,12H2,1H3,(H,29,32)/b28-24-,30-14?
• InChIKey: PHHWSRGQIKCCSJ-HVKBRBBMSA-N
• XLogP: 5.75
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	5.75
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-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23965788) is 6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(Cl)c(Cl)c1)c1cccnc1.

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

The InChIKey is PHHWSRGQIKCCSJ-HVKBRBBMSA-N. The full InChI is InChI=1S/C24H17Cl2N5O2S/c1-14(16-3-2-8-27-11-16)30-31-21(15-4-7-22-20(9-15)29-23(32)12-33-22)13-34-24(31)28-17-5-6-18(25)19(26)10-17/h2-11,13H,12H2,1H3,(H,29,32)/b28-24-,30-14?.

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

6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 510.41 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23965788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).