6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C22H22N4O4S — CID 135814328

IUPAC6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\C(C)C)ccc1O
InChIInChI=1S/C22H22N4O4S/c1-13(2)24-22-26(23-10-14-4-6-18(27)20(8-14)29-3)17(12-31-22)15-5-7-19-16(9-15)25-21(28)11-30-19/h4-10,12-13,27H,11H2,1-3H3,(H,25,28)/b23-10?,24-22-
InChIKeyCAKKCHWCGPZJGW-IACNTXBZSA-N
MW438.51 g/mol
LogP3.45
Rot. Bonds5

About 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135814328) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID135814328
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\C(C)C)ccc1O
InChIInChI=1S/C22H22N4O4S/c1-13(2)24-22-26(23-10-14-4-6-18(27)20(8-14)29-3)17(12-31-22)15-5-7-19-16(9-15)25-21(28)11-30-19/h4-10,12-13,27H,11H2,1-3H3,(H,25,28)/b23-10?,24-22-
InChIKeyCAKKCHWCGPZJGW-IACNTXBZSA-N
XLogP3.45
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135814328) is 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1cc(C=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\C(C)C)ccc1O.
What is the InChIKey of 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CAKKCHWCGPZJGW-IACNTXBZSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-13(2)24-22-26(23-10-14-4-6-18(27)20(8-14)29-3)17(12-31-22)15-5-7-19-16(9-15)25-21(28)11-30-19/h4-10,12-13,27H,11H2,1-3H3,(H,25,28)/b23-10?,24-22-.
What are the key properties of 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 438.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135814328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).