N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine

C16H16N2OS — CID 135500344

IUPACN-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine
SMILESCOc1ccc(C/N=C2/Nc3ccccc3CS2)cc1
InChIInChI=1S/C16H16N2OS/c1-19-14-8-6-12(7-9-14)10-17-16-18-15-5-3-2-4-13(15)11-20-16/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyXJVPNXKEWSFGSO-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.91
Rot. Bonds3

About N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine

N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine (PubChem CID 135500344) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine
PubChem CID135500344
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine
SMILESCOc1ccc(C/N=C2/Nc3ccccc3CS2)cc1
InChIInChI=1S/C16H16N2OS/c1-19-14-8-6-12(7-9-14)10-17-16-18-15-5-3-2-4-13(15)11-20-16/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyXJVPNXKEWSFGSO-UHFFFAOYSA-N
XLogP3.91
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine (CID 135500344) is N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine is COc1ccc(C/N=C2/Nc3ccccc3CS2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine?
The InChIKey is XJVPNXKEWSFGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-19-14-8-6-12(7-9-14)10-17-16-18-15-5-3-2-4-13(15)11-20-16/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine?
N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine has a molecular weight of 284.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1,4-dihydro-3,1-benzothiazin-2-imine is sourced from PubChem (CID 135500344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).