ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate

C19H16FNO3S — CID 3614997

IUPACethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
SMILESCCOC(=O)C=C1Sc2ccccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H16FNO3S/c1-2-24-18(22)11-17-19(23)21(12-13-7-9-14(20)10-8-13)15-5-3-4-6-16(15)25-17/h3-11H,2,12H2,1H3
InChIKeyZODLVALPPFJVMI-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate

ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate (PubChem CID 3614997) has the molecular formula C19H16FNO3S and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
PubChem CID3614997
Molecular FormulaC19H16FNO3S
Molecular Weight357.41 g/mol
Exact Mass357.08
IUPAC Nameethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
SMILESCCOC(=O)C=C1Sc2ccccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H16FNO3S/c1-2-24-18(22)11-17-19(23)21(12-13-7-9-14(20)10-8-13)15-5-3-4-6-16(15)25-17/h3-11H,2,12H2,1H3
InChIKeyZODLVALPPFJVMI-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluorobenzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 3244415
ethyl (Z)-2-cyano-4-[1-(2-oxo-2-phenothiazin-10-ylethyl)-4-pyridinylidene]but-2-enoate
CID 71569892
4H-1,4-Benzothiazine-2-carboxylic acid, 4-methyl-3-phenyl-, ethyl ester
CID 354059
4-(4-fluorobenzyl)-2H-1,4-benzothiazin-3(4H)-one
CID 3238203
2-[(2Z)-2-benzylidene-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide
CID 5776526
(2Z)-2-[4-(2-fluorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]-N-(3-methoxypropyl)acetamide
CID 16193698
(2Z)-N-(3-ethoxypropyl)-2-[4-(2-fluorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]acetamide
CID 16193704
(2Z)-2-[(2-fluorophenyl)methylidene]-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 45106135
(2Z)-2-[(2-Fluorophenyl)methylidene]-4-[2-oxo-2-(piperidin-1-YL)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 46250924
ethyl (Z,4E)-2-cyano-4-[1-(2-oxo-2-phenothiazin-10-ylethyl)-2-pyridinylidene]but-2-enoate
CID 71569894
(2Z)-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetic acid
CID 46371377
2H-1,4-Benzothiazine, 3,4-dihydro-4-ethyl-2-phenyl-, hydroxybutanedioate (1:1)
CID 6448179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate (CID 3614997) is ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate is CCOC(=O)C=C1Sc2ccccc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate?
The InChIKey is ZODLVALPPFJVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3S/c1-2-24-18(22)11-17-19(23)21(12-13-7-9-14(20)10-8-13)15-5-3-4-6-16(15)25-17/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate?
ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate has a molecular weight of 357.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate is sourced from PubChem (CID 3614997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).