methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate

C19H17NO3S — CID 46371378

IUPACmethyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
SMILESCOC(=O)/C=C1\Sc2ccccc2N=C1OCc1ccccc1C
InChIInChI=1S/C19H17NO3S/c1-13-7-3-4-8-14(13)12-23-19-17(11-18(21)22-2)24-16-10-6-5-9-15(16)20-19/h3-11H,12H2,1-2H3/b17-11-
InChIKeyAYFWHLWEPIXRRG-BOPFTXTBSA-N
MW339.42 g/mol
LogP4.40
Rot. Bonds3

About methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate

methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate (PubChem CID 46371378) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
PubChem CID46371378
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Namemethyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
SMILESCOC(=O)/C=C1\Sc2ccccc2N=C1OCc1ccccc1C
InChIInChI=1S/C19H17NO3S/c1-13-7-3-4-8-14(13)12-23-19-17(11-18(21)22-2)24-16-10-6-5-9-15(16)20-19/h3-11H,12H2,1-2H3/b17-11-
InChIKeyAYFWHLWEPIXRRG-BOPFTXTBSA-N
XLogP4.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate (CID 46371378) is methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate is COC(=O)/C=C1\Sc2ccccc2N=C1OCc1ccccc1C.
What is the InChIKey of methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate?
The InChIKey is AYFWHLWEPIXRRG-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-13-7-3-4-8-14(13)12-23-19-17(11-18(21)22-2)24-16-10-6-5-9-15(16)20-19/h3-11H,12H2,1-2H3/b17-11-.
What are the key properties of methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate?
methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate has a molecular weight of 339.42 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[3-[(2-methylphenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate is sourced from PubChem (CID 46371378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).