ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate

C19H16BrF2NO3S — CID 10411725

IUPACethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2cc(F)ccc2N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C19H16BrF2NO3S/c1-2-26-18(24)9-17-19(25)23(10-11-3-4-12(20)7-14(11)22)15-6-5-13(21)8-16(15)27-17/h3-8,17H,2,9-10H2,1H3
InChIKeyPVPPEUCXCGNODI-UHFFFAOYSA-N
MW456.31 g/mol
LogP4.69
Rot. Bonds5

About ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate

ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate (PubChem CID 10411725) has the molecular formula C19H16BrF2NO3S and a molecular weight of 456.31 g/mol. Its IUPAC name is ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate
PubChem CID10411725
Molecular FormulaC19H16BrF2NO3S
Molecular Weight456.31 g/mol
Exact Mass455.00
IUPAC Nameethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2cc(F)ccc2N(Cc2ccc(Br)cc2F)C1=O
InChIInChI=1S/C19H16BrF2NO3S/c1-2-26-18(24)9-17-19(25)23(10-11-3-4-12(20)7-14(11)22)15-6-5-13(21)8-16(15)27-17/h3-8,17H,2,9-10H2,1H3
InChIKeyPVPPEUCXCGNODI-UHFFFAOYSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 10367343
butyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-ethoxy-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 54122525
2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-butyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54533179
2-[4-[(4-bromo-2-fluorophenyl)methyl]-6-[(2-methylpropan-2-yl)oxy]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54039332
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10025347
2-[4-[(4-bromo-2-fluorophenyl)methyl]-5-methoxy-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10478394
2-[4-[(4-bromo-2-fluorophenyl)methyl]-3-oxo-6-pentyl-1,4-benzothiazin-2-yl]acetic acid
CID 54167984
ethyl 2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetate
CID 10047525
ethyl 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-fluorophenoxy]acetate
CID 69452500
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 62013058
ethyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-7-methyl-2-oxo-3H-indol-3-yl]-2-cyanoacetate
CID 70484776

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate (CID 10411725) is ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate is CCOC(=O)CC1Sc2cc(F)ccc2N(Cc2ccc(Br)cc2F)C1=O.
What is the InChIKey of ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate?
The InChIKey is PVPPEUCXCGNODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2NO3S/c1-2-26-18(24)9-17-19(25)23(10-11-3-4-12(20)7-14(11)22)15-6-5-13(21)8-16(15)27-17/h3-8,17H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate?
ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate has a molecular weight of 456.31 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-3-oxo-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 10411725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).