1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone

C21H20N2O4S — CID 2649696

IUPAC1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCOc1ccc(OC)c(/N=C2\SCCCN2C(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H20N2O4S/c1-25-15-8-9-18(26-2)16(13-15)22-21-23(10-5-11-28-21)20(24)19-12-14-6-3-4-7-17(14)27-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3/b22-21-
InChIKeyBRSNAJWGSPZZOJ-DQRAZIAOSA-N
MW396.47 g/mol
LogP4.72
Rot. Bonds4

About 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone

1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone (PubChem CID 2649696) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone
PubChem CID2649696
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCOc1ccc(OC)c(/N=C2\SCCCN2C(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H20N2O4S/c1-25-15-8-9-18(26-2)16(13-15)22-21-23(10-5-11-28-21)20(24)19-12-14-6-3-4-7-17(14)27-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3/b22-21-
InChIKeyBRSNAJWGSPZZOJ-DQRAZIAOSA-N
XLogP4.72
TPSA64.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone (CID 2649696) is 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone is COc1ccc(OC)c(/N=C2\SCCCN2C(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone?
The InChIKey is BRSNAJWGSPZZOJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-25-15-8-9-18(26-2)16(13-15)22-21-23(10-5-11-28-21)20(24)19-12-14-6-3-4-7-17(14)27-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3/b22-21-.
What are the key properties of 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone?
1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone has a molecular weight of 396.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone is sourced from PubChem (CID 2649696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).