6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C25H22N4O4S — CID 23794245

IUPAC6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccnc2)cc1OC
InChIInChI=1S/C25H22N4O4S/c1-31-22-7-5-16(10-23(22)32-2)13-29-20(15-34-25(29)27-18-4-3-9-26-12-18)17-6-8-21-19(11-17)28-24(30)14-33-21/h3-12,15H,13-14H2,1-2H3,(H,28,30)/b27-25-
InChIKeyHWADIFIYIDDBGI-RFBIWTDZSA-N
MW474.54 g/mol
LogP4.24
Rot. Bonds6

About 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23794245) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23794245
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccnc2)cc1OC
InChIInChI=1S/C25H22N4O4S/c1-31-22-7-5-16(10-23(22)32-2)13-29-20(15-34-25(29)27-18-4-3-9-26-12-18)17-6-8-21-19(11-17)28-24(30)14-33-21/h3-12,15H,13-14H2,1-2H3,(H,28,30)/b27-25-
InChIKeyHWADIFIYIDDBGI-RFBIWTDZSA-N
XLogP4.24
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23794245) is 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1ccc(Cn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccnc2)cc1OC.
What is the InChIKey of 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HWADIFIYIDDBGI-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-31-22-7-5-16(10-23(22)32-2)13-29-20(15-34-25(29)27-18-4-3-9-26-12-18)17-6-8-21-19(11-17)28-24(30)14-33-21/h3-12,15H,13-14H2,1-2H3,(H,28,30)/b27-25-.
What are the key properties of 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 474.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23794245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).