6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C26H21BrN4O3S — CID 6030525

About 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 6030525) has the molecular formula C26H21BrN4O3S and a molecular weight of 549.45 g/mol. Its IUPAC name is 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 6030525
• Molecular Formula: C26H21BrN4O3S
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.05
• IUPAC Name: 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: COc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(/C)c1cccc(Br)c1
• InChI: InChI=1S/C26H21BrN4O3S/c1-16(17-6-5-7-19(27)12-17)30-31-22(18-10-11-24-21(13-18)28-25(32)14-34-24)15-35-26(31)29-20-8-3-4-9-23(20)33-2/h3-13,15H,14H2,1-2H3,(H,28,32)/b29-26-,30-16-
• InChIKey: YPGBPALWCNDAAQ-MSWYSRDISA-N
• XLogP: 5.82
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	5.82
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-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 6030525) is 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(/C)c1cccc(Br)c1.

What is the InChIKey of 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is YPGBPALWCNDAAQ-MSWYSRDISA-N. The full InChI is InChI=1S/C26H21BrN4O3S/c1-16(17-6-5-7-19(27)12-17)30-31-22(18-10-11-24-21(13-18)28-25(32)14-34-24)15-35-26(31)29-20-8-3-4-9-23(20)33-2/h3-13,15H,14H2,1-2H3,(H,28,32)/b29-26-,30-16-.

What are the key properties of 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 549.45 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 6030525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).