6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C22H22N4O4S — CID 135676335

IUPAC6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(O)cc1
InChIInChI=1S/C22H22N4O4S/c1-14(15-3-6-17(27)7-4-15)25-26-19(13-31-22(26)23-9-10-29-2)16-5-8-20-18(11-16)24-21(28)12-30-20/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,24,28)/b23-22-,25-14+
InChIKeyROJCSRSPTAAPQP-HZTCSPLSSA-N
MW438.51 g/mol
LogP3.07
Rot. Bonds6

About 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135676335) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID135676335
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(O)cc1
InChIInChI=1S/C22H22N4O4S/c1-14(15-3-6-17(27)7-4-15)25-26-19(13-31-22(26)23-9-10-29-2)16-5-8-20-18(11-16)24-21(28)12-30-20/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,24,28)/b23-22-,25-14+
InChIKeyROJCSRSPTAAPQP-HZTCSPLSSA-N
XLogP3.07
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135676335) is 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(O)cc1.
What is the InChIKey of 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ROJCSRSPTAAPQP-HZTCSPLSSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14(15-3-6-17(27)7-4-15)25-26-19(13-31-22(26)23-9-10-29-2)16-5-8-20-18(11-16)24-21(28)12-30-20/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,24,28)/b23-22-,25-14+.
What are the key properties of 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 438.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135676335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).