ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate

C20H17FN2O3S — CID 11523840

IUPACethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate
SMILESCCOC(=O)C1=C2CSc3ccccc3N2C(=O)NC1c1ccccc1F
InChIInChI=1S/C20H17FN2O3S/c1-2-26-19(24)17-15-11-27-16-10-6-5-9-14(16)23(15)20(25)22-18(17)12-7-3-4-8-13(12)21/h3-10,18H,2,11H2,1H3,(H,22,25)
InChIKeyJXBUMXSEDKBUPS-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.02
Rot. Bonds3

About ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate

ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate (PubChem CID 11523840) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate
PubChem CID11523840
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Nameethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate
SMILESCCOC(=O)C1=C2CSc3ccccc3N2C(=O)NC1c1ccccc1F
InChIInChI=1S/C20H17FN2O3S/c1-2-26-19(24)17-15-11-27-16-10-6-5-9-14(16)23(15)20(25)22-18(17)12-7-3-4-8-13(12)21/h3-10,18H,2,11H2,1H3,(H,22,25)
InChIKeyJXBUMXSEDKBUPS-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate with MolForge

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Related Compounds

Ethyl 6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 647320
CID 2998237
CID 2998237
Ethyl 2-{4-[(3,4-dihydro-2H-1,4-benzothiazine-4-carbonyl)amino]phenyl}acetate
CID 16020780
Ethyl 3-[(2-ethyl-3,4-dihydro-2H-1,4-benzothiazine-4-carbonyl)amino]benzoate
CID 16020788
Ethyl 3-methyl-2-oxo-6-phenyl-4-[(4-phenylpiperazine-1-carbothioyl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
CID 145992030
Ethyl 3-[(3,4-dihydro-2H-1,4-benzothiazine-4-carbonyl)amino]benzoate
CID 20907144
Ethyl 6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 46255802
Ethyl 6-(2-fluorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 46495983
Methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 18727037
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[2-[[1-(2-methylsulfonylphenyl)piperidin-4-yl]amino]ethylcarbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 70170042
Prop-2-enyl 6-(4-cyano-2-methylsulfanylphenyl)-3-[3-(fluoromethyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 89969387
2-(Ethylsulfanyl)ethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855005

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate (CID 11523840) is ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate is CCOC(=O)C1=C2CSc3ccccc3N2C(=O)NC1c1ccccc1F.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate?
The InChIKey is JXBUMXSEDKBUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-2-26-19(24)17-15-11-27-16-10-6-5-9-14(16)23(15)20(25)22-18(17)12-7-3-4-8-13(12)21/h3-10,18H,2,11H2,1H3,(H,22,25).
What are the key properties of ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate?
ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-1-oxo-3,5-dihydro-2H-pyrimido[6,1-c][1,4]benzothiazine-4-carboxylate is sourced from PubChem (CID 11523840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).