6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C27H21N5O2S — CID 135759249

About 6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135759249) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 135759249
• Molecular Formula: C27H21N5O2S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.14
• IUPAC Name: 6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: Cc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C27H21N5O2S/c1-17-6-2-4-8-21(17)31-27-32(29-14-19-13-28-22-9-5-3-7-20(19)22)24(16-35-27)18-10-11-25-23(12-18)30-26(33)15-34-25/h2-14,16,28H,15H2,1H3,(H,30,33)/b29-14?,31-27-
• InChIKey: NDYFPPFSFNNKTD-FPKNUNJLSA-N
• XLogP: 5.45
• TPSA: 83.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135759249) is 6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1c[nH]c2ccccc12.

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

The InChIKey is NDYFPPFSFNNKTD-FPKNUNJLSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-17-6-2-4-8-21(17)31-27-32(29-14-19-13-28-22-9-5-3-7-20(19)22)24(16-35-27)18-10-11-25-23(12-18)30-26(33)15-34-25/h2-14,16,28H,15H2,1H3,(H,30,33)/b29-14?,31-27-.

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

6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 479.57 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135759249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).