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

C28H26FN5O3S — CID 135700359

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

6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135700359) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 135700359
• Molecular Formula: C28H26FN5O3S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.17
• IUPAC Name: 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-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\c2ccc(F)cc2)c(O)c1
• InChI: InChI=1S/C28H26FN5O3S/c1-3-33(4-2)22-11-5-19(25(35)14-22)15-30-34-24(17-38-28(34)31-21-9-7-20(29)8-10-21)18-6-12-26-23(13-18)32-27(36)16-37-26/h5-15,17,35H,3-4,16H2,1-2H3,(H,32,36)/b30-15?,31-28-
• InChIKey: WSBNVALFJGDZIG-CWTMMWOCSA-N
• XLogP: 5.35
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135700359) is 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-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-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-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\c2ccc(F)cc2)c(O)c1.

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

The InChIKey is WSBNVALFJGDZIG-CWTMMWOCSA-N. The full InChI is InChI=1S/C28H26FN5O3S/c1-3-33(4-2)22-11-5-19(25(35)14-22)15-30-34-24(17-38-28(34)31-21-9-7-20(29)8-10-21)18-6-12-26-23(13-18)32-27(36)16-37-26/h5-15,17,35H,3-4,16H2,1-2H3,(H,32,36)/b30-15?,31-28-.

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

6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 531.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135700359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).