6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C27H26N6O3S — CID 135769175

About 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135769175) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 135769175
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CCN(CC)c1ccc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccnc2)c(O)c1
• InChI: InChI=1S/C27H26N6O3S/c1-3-32(4-2)21-9-7-19(24(34)13-21)14-29-33-23(17-37-27(33)30-20-6-5-11-28-15-20)18-8-10-25-22(12-18)31-26(35)16-36-25/h5-15,17,34H,3-4,16H2,1-2H3,(H,31,35)/b29-14?,30-27-
• InChIKey: YDUFDUGRDOVNDO-FKLCEYQGSA-N
• XLogP: 4.61
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135769175) is 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCN(CC)c1ccc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccnc2)c(O)c1.

What is the InChIKey of 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is YDUFDUGRDOVNDO-FKLCEYQGSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-3-32(4-2)21-9-7-19(24(34)13-21)14-29-33-23(17-37-27(33)30-20-6-5-11-28-15-20)18-8-10-25-22(12-18)31-26(35)16-36-25/h5-15,17,34H,3-4,16H2,1-2H3,(H,31,35)/b29-14?,30-27-.

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

6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 514.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135769175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).